(4aR,4bS,6aS,11aS,11bR)-2-hydroxy-1,1,4a,6a,7,11a-hexamethyl-10-prop-1-en-2-yl-2,3,4,4b,6,9,10,11,11b,12-decahydroindeno[2,1-a]phenanthren-5-one
PubChem CID: 101306940
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CCCCC3CC2C2CCC3CCCCC3C12 |
| Np Classifier Class | Lanostane, Tirucallane and Euphane triterpenoids |
| Deep Smiles | CC=C)CCC=CC=C6C[C@@][C@]5C)CC=O)[C@H][C@H]6CC=C[C@]6C)CCCC6C)C))O)))))))))))))C)))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C3CCCCC3CC2C2CCC3CCCCC3C12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4aR,4bS,6aS,11aS,11bR)-2-hydroxy-1,1,4a,6a,7,11a-hexamethyl-10-prop-1-en-2-yl-2,3,4,4b,6,9,10,11,11b,12-decahydroindeno[2,1-a]phenanthren-5-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H42O2 |
| Scaffold Graph Node Bond Level | O=C1CC2C3=C(CCC=C3)CC2C2CC=C3CCCCC3C12 |
| Inchi Key | VFAMAEHGMCJTGJ-ULPRVXMNSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | citrullonol |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC(C)=O, CC1=CCCC(C)=C1C, CC=C(C)C, CO |
| Compound Name | (4aR,4bS,6aS,11aS,11bR)-2-hydroxy-1,1,4a,6a,7,11a-hexamethyl-10-prop-1-en-2-yl-2,3,4,4b,6,9,10,11,11b,12-decahydroindeno[2,1-a]phenanthren-5-one |
| Exact Mass | 434.318 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.318 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 434.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H42O2/c1-17(2)19-10-9-18(3)25-20(19)15-29(7)21-11-12-23-27(4,5)24(32)13-14-28(23,6)26(21)22(31)16-30(25,29)8/h9,12,19,21,24,26,32H,1,10-11,13-16H2,2-8H3/t19?,21-,24?,26-,28+,29+,30-/m1/s1 |
| Smiles | CC1=CCC(C2=C1[C@]3(CC(=O)[C@H]4[C@H]([C@@]3(C2)C)CC=C5[C@@]4(CCC(C5(C)C)O)C)C)C(=C)C |
| 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 Citrullus Colocynthis (Plant) Rel Props:Reference:ISBN:9788172361792