Chemical : (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-3-Formyl-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl dibutanoate
Casrn : 100930-03-8 |
MolName : (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-3-Formyl-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl dibutanoate |
MolecularFormula : C28H38O8 |
Smiles : CCCC(O[C@H]([C@@H](C)[C@]([C@@H]([C@@]1(C2)O)C=C(C)C1=O)([C@H]([C@@H]1C3(C)C)C=C2C=O)O)[C@]13OC(CCC)=O)=O |
InChI : InChI=1S/C28H38O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,14,16,18-19,22,24,33-34H,7-10,13H2,1-6H3/t16-,18-,19+,22-,24+,26-,27-,28-/m1/s1 |
InChIK : BSSVCYJMQUYSRI-BAOXODHPSA-N |
CanonicalSyTyLFy : 6e2d559164da300b |
TotalMolweight : 502.602 |
Molweight : 502.602 |
MonoisotopicMass : 502.25667 |
CLogP : 2.631 |
CLogS : -3.978 |
H Acceptors : 8 |
H Donors : 2 |
TotalSurfaceArea : 360.91 |
Relative PSA : 0.27253 |
PolarSurfaceArea : 127.2 |
Druglikeness : -6.2008 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.36111 |
Molecula Flexibility : 0.3251 |
Molecular Complexity : 1.0771 |
Fragments : 1 |
Non HAtoms : 36 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 8 |
Rotatable Bond : 9 |
Rings Closures : 4 |
Small Rings : 5 |
Sp3Atoms : 24 |
Symmetricatoms : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
2 Click to Load Molecule - (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-3-Formyl-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl dibutanoate
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