(2-methoxy-4-methoxycarbonylphenyl) (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
PubChem CID: 102403261
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCCCC1)C12CCCC1C1CCC3C4CCCCC4CCC3C1CC2 |
| Np Classifier Class | Lupane triterpenoids |
| Deep Smiles | COC=O)cccccc6)OC)))OC=O)[C@]CC[C@H][C@@H]5[C@@H][C@]CC9))C)[C@]C)CC[C@@H][C@][C@H]6CC%10)))C)CC[C@@H]C6C)C))O))))))))))))C=C)C |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC1CCCCC1)C12CCCC1C1CCC3C4CCCCC4CCC3C1CC2 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2-methoxy-4-methoxycarbonylphenyl) (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H56O6 |
| Scaffold Graph Node Bond Level | O=C(Oc1ccccc1)C12CCCC1C1CCC3C4CCCCC4CCC3C1CC2 |
| Inchi Key | VAOWMWFEZLPVAY-ZGWBENQPSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | ocimol |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CO, cC(=O)OC, cOC, cOC(C)=O |
| Compound Name | (2-methoxy-4-methoxycarbonylphenyl) (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate |
| Exact Mass | 620.408 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 620.408 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 620.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C39H56O6/c1-23(2)25-14-19-39(34(42)45-27-12-10-24(33(41)44-9)22-28(27)43-8)21-20-37(6)26(32(25)39)11-13-30-36(5)17-16-31(40)35(3,4)29(36)15-18-38(30,37)7/h10,12,22,25-26,29-32,40H,1,11,13-21H2,2-9H3/t25-,26+,29-,30+,31-,32+,36-,37+,38+,39-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)OC6=C(C=C(C=C6)C(=O)OC)OC |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ocimum Gratissimum (Plant) Rel Props:Reference:ISBN:9788185042053