(3R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aS,13bS)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysene-9,13b-diol
PubChem CID: 102117195
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Np Classifier Class | Lupane triterpenoids |
| Deep Smiles | CC[C@H]CC[C@][C@]5C)CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@H]C6C)C))O)))))))))))))C)))))O)))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Classyfire Subclass | Hopanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 773.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aS,13bS)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysene-9,13b-diol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H52O2 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Inchi Key | DNXPKFMWGNHGAW-SPEATPJRSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | isoalangidiol, isoalangidiol (triterpene b) |
| Esol Class | Poorly soluble |
| Functional Groups | CO |
| Compound Name | (3R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aS,13bS)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysene-9,13b-diol |
| Exact Mass | 444.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.397 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 444.7 |
| 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/C30H52O2/c1-19(2)20-11-16-30(32)23-10-9-22-26(5)14-13-24(31)25(3,4)21(26)12-15-28(22,7)29(23,8)18-17-27(20,30)6/h19-24,31-32H,9-18H2,1-8H3/t20-,21+,22-,23+,24-,26+,27-,28-,29-,30+/m1/s1 |
| Smiles | CC(C)[C@H]1CC[C@]2([C@@]1(CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)C)C)O |
| 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 Alangium Salviifolium (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042084