Chemical : (1S,3S)-3-Acetyl-10-butoxy-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxyhexopyranoside--hydrogen chloride (1/1)
Casrn : 67665-89-8 |
MolName : (1S,3S)-3-Acetyl-10-butoxy-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxyhexopyranoside--hydrogen chloride (1/1) |
MolecularFormula : HCl.C30H35NO10 |
Smiles : CCCCOc(cccc1C(c(c2c(c([C@H](C3)OC(CC4N)OC(C)C4O)c4C[C@]3(C(C)=O)O)O)c4O)=O)c1C2=O.Cl |
InChI : InChI=1S/C30H35NO10.ClH/c1-4-5-9-39-18-8-6-7-15-21(18)28(36)24-23(26(15)34)27(35)16-11-30(38,14(3)32)12-19(22(16)29(24)37)41-20-10-17(31)25(33)13(2)40-20;/h6-8,13,17,19-20,25,33,35,37-38H,4-5,9-12,31H2,1-3H3;1H/t13?,17?,19-,20?,25?,30-;/m0./s1 |
InChIK : YEXRRPGBGHEPBP-YOGQTLAGSA-N |
CanonicalSyTyLFy : af4bba23134681a |
TotalMolweight : 606.066 |
Molweight : 569.605 |
MonoisotopicMass : 569.226099 |
CLogP : 2.4091 |
CLogS : -5.854 |
H Acceptors : 11 |
H Donors : 5 |
TotalSurfaceArea : 401.94 |
Relative PSA : 0.34032 |
PolarSurfaceArea : 185.84 |
Druglikeness : 1.1875 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.43902 |
Molecula Flexibility : 0.29665 |
Molecular Complexity : 1.0425 |
Fragments : 2 |
Non HAtoms : 41 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
StereoCenters : 6 |
Rotatable Bond : 7 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 23 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
2 Click to Load Molecule - (1S,3S)-3-Acetyl-10-butoxy-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxyhexopyranoside--hydrogen chloride (1/1)
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