2-[(1R,3aR,5aR,5bR,7aS,9S,11R,11aS,11bS,12R,13aR,13bS)-9,11,12-trihydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]prop-2-enal
PubChem CID: 101656239
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Np Classifier Class | Lupane triterpenoids |
| Deep Smiles | O=CC=C)[C@@H]CC[C@][C@H]5[C@H]C[C@@H]O)[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6C)[C@H]O)C[C@@H]C6C)C))O))))))))))))))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 881.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | 2-[(1R,3aR,5aR,5bR,7aS,9S,11R,11aS,11bS,12R,13aR,13bS)-9,11,12-trihydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]prop-2-enal |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O4 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Inchi Key | XQHQIRVSHQEBJY-AMZTXIEOSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | nepehinal |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C=O, CO |
| Compound Name | 2-[(1R,3aR,5aR,5bR,7aS,9S,11R,11aS,11bS,12R,13aR,13bS)-9,11,12-trihydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]prop-2-enal |
| Exact Mass | 472.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H48O4/c1-17(16-31)18-8-10-27(4)12-13-28(5)19(24(18)27)14-20(32)25-29(28,6)11-9-21-26(2,3)22(33)15-23(34)30(21,25)7/h16,18-25,32-34H,1,8-15H2,2-7H3/t18-,19+,20+,21-,22-,23+,24+,25-,27+,28+,29+,30+/m0/s1 |
| Smiles | C[C@]12CC[C@H]([C@@H]1[C@H]3C[C@H]([C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@@H](C[C@@H](C5(C)C)O)O)C)C)O)C(=C)C=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Nepeta Hindostana (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042145