(1R,3aR,5aR,5bS,7aS,9S,11aS,11bR,13aS,13bR)-3a,5a,7a,11b,13a-pentamethyl-8-methylidene-1-propan-2-yl-2,3,4,5,5b,6,7,9,10,11,11a,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol
PubChem CID: 101316729
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| Compound Synonyms | DTXSID401125079, 60816-94-6, 24,25,26-Trinorlup-4(23)-en-3-ol, 5,9,13-trimethyl-, (3I(2),5I(2),8I+/-,9I(2),10I+/-,13I+/-,14I(2),18I(2),19I(2))- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2C1CCC1C2CCC2C3CCCC3CCC21 |
| Np Classifier Class | Lupane triterpenoids |
| Deep Smiles | CC[C@H]CC[C@][C@@H]5[C@]C)CC[C@@][C@@H][C@]6CC%10))C))CC[C@][C@H]6CC[C@@H]C6=C))O)))))C)))))C))))))C)))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2C1CCC1C2CCC2C3CCCC3CCC21 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 768.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,3aR,5aR,5bS,7aS,9S,11aS,11bR,13aS,13bR)-3a,5a,7a,11b,13a-pentamethyl-8-methylidene-1-propan-2-yl-2,3,4,5,5b,6,7,9,10,11,11a,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O |
| Scaffold Graph Node Bond Level | C=C1CCCC2C1CCC1C2CCC2C3CCCC3CCC21 |
| Inchi Key | QEDMSLJZGCZBIF-IAXNPJMPSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | cymbopogonol |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CO |
| Compound Name | (1R,3aR,5aR,5bS,7aS,9S,11aS,11bR,13aS,13bR)-3a,5a,7a,11b,13a-pentamethyl-8-methylidene-1-propan-2-yl-2,3,4,5,5b,6,7,9,10,11,11a,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol |
| Exact Mass | 426.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 426.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H50O/c1-19(2)21-11-13-26(4)15-17-29(7)24-12-14-27(5)20(3)22(31)9-10-23(27)28(24,6)16-18-30(29,8)25(21)26/h19,21-25,31H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24+,25-,26-,27-,28+,29-,30+/m1/s1 |
| Smiles | CC(C)[C@H]1CC[C@]2([C@@H]1[C@@]3(CC[C@]4([C@@H]5CC[C@@H](C(=C)[C@]5(CC[C@@H]4[C@]3(CC2)C)C)O)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 Cymbopogon Citratus (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788185042114