Chemical : Dipotassium 2-{[6-O-(4-azidobenzoyl)-2-O-(3-methylbutanoyl)-3-O-sulfo-4-O-sulfonatohexopyranosyl]oxy}-7-hydroxy-11b-methyl-8-methylidenetetradecahydro-6a,9-methanocyclohepta[a]naphthalene-4-carboxylat
Casrn : 83579-68-4 |
MolName : Dipotassium 2-{[6-O-(4-azidobenzoyl)-2-O-(3-methylbutanoyl)-3-O-sulfo-4-O-sulfonatohexopyranosyl]oxy}-7-hydroxy-11b-methyl-8-methylidenetetradecahydro-6a,9-methanocyclohepta[a]naphthalene-4-carboxylat |
MolecularFormula : K.K.C37H47N3O17S2 |
Smiles : CC(C)CC(OC(C1OS(O)(=O)=O)C(OC(CC(C2CC3)C([O-])=O)CC2(C)C(CCC(C2)C4=C)C23C4O)OC(COC(c(cc2)ccc2N=[N+]=[N-])=O)C1OS([O-])(=O)=O)=O.[K+].[K+] |
InChI : InChI=1S/C37H49N3O17S2.2K/c1-18(2)13-28(41)55-31-30(57-59(49,50)51)29(56-58(46,47)48)26(17-52-34(45)20-5-8-22(9-6-20)39-40-38)54-35(31)53-23-14-24(33(43)44)25-11-12-37-15-21(19(3)32(37)42)7-10-27(37)36(25,4)16-23;;/h5-6,8-9,18,21,23-27,29-32,35,42H,3,7,10 |
InChIK : URFQPLVDKMKARK-UHFFFAOYSA-L |
CanonicalSyTyLFy : ecec3a5b3f869540 |
TotalMolweight : 948.112 |
Molweight : 869.916 |
MonoisotopicMass : 869.234692 |
CLogP : -2.4971 |
CLogS : -4.343 |
H Acceptors : 20 |
H Donors : 2 |
TotalSurfaceArea : 588.76 |
Relative PSA : 0.42195 |
PolarSurfaceArea : 304.17 |
Druglikeness : -5.5415 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : alkyl sulfonate/sulfate type |
Shape Index : 0.37288 |
Molecula Flexibility : 0.42704 |
Molecular Complexity : 1.013 |
Fragments : 3 |
Non HAtoms : 59 |
NonCHAtoms : 22 |
Electronegative Atoms : 22 |
StereoCenters : 13 |
Rotatable Bond : 16 |
Rings Closures : 6 |
Small Rings : 7 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 38 |
Symmetricatoms : 5 |
AcidicOxygens : 3 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
2 Click to Load Molecule - Dipotassium 2-{[6-O-(4-azidobenzoyl)-2-O-(3-methylbutanoyl)-3-O-sulfo-4-O-sulfonatohexopyranosyl]oxy}-7-hydroxy-11b-methyl-8-methylidenetetradecahydro-6a,9-methanocyclohepta[a]naphthalene-4-carboxylat
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|