(1R,2S,3R,6R,7R,9S,10S,11S,13S,14S)-3,7,10-Trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.02,6.07,13.010,14]pentadecane-6,9,14-triol
PubChem CID: 21672104
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| Compound Synonyms | SCHEMBL10414689, (1R,2S,3R,6R,7R,9S,10S,11S,13S,14S)-3,7,10-Trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.02,6.07,13.010,14]pentadecane-6,9,14-triol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2C3CC4CC(C2C1)C1C4CCC31 |
| Deep Smiles | CC[C@@H]C[C@@H][C@@][C@@]5C)[C@@]O)O[C@@H]5[C@H][C@][C@@]9C7)C))O)CC[C@H]5C))))))))))O)))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2C3CC4OC(C2C1)C1C4CCC31 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 621.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2S,3R,6R,7R,9S,10S,11S,13S,14S)-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.02,6.07,13.010,14]pentadecane-6,9,14-triol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H32O4 |
| Scaffold Graph Node Bond Level | C1CC2C3CC4OC(C2C1)C1C4CCC31 |
| Inchi Key | YDKWKCQTFWTPEG-FCWXTNMASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | indicol |
| Esol Class | Soluble |
| Functional Groups | CO, C[C@](C)(O)OC |
| Compound Name | (1R,2S,3R,6R,7R,9S,10S,11S,13S,14S)-3,7,10-Trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.02,6.07,13.010,14]pentadecane-6,9,14-triol |
| Exact Mass | 336.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.5 |
| Gi Absorption | True |
| 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/C20H32O4/c1-10(2)12-8-13-16(4)9-19(22)17(12,5)20(13,23)15(24-19)14-11(3)6-7-18(14,16)21/h10-15,21-23H,6-9H2,1-5H3/t11-,12+,13+,14+,15-,16-,17-,18-,19+,20-/m1/s1 |
| Smiles | C[C@@H]1CC[C@]2([C@@H]1[C@@H]3[C@@]4([C@@H]5[C@]2(C[C@@]([C@]4([C@@H](C5)C(C)C)C)(O3)O)C)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Reference:ISBN:9780387706375