(3S,4R,4aR,5S,6R,6aR,6bR,8S,8aS,12aS,14aR,14bR)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,5,6,8-tetrol
PubChem CID: 12443218
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6C[C@@H]%14O)))C))C)[C@@H]O)[C@@H]O)[C@@H][C@]6C)CC[C@@H][C@@]6C)CO)))O)))))))))))))))C)C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 932.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (3S,4R,4aR,5S,6R,6aR,6bR,8S,8aS,12aS,14aR,14bR)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,5,6,8-tetrol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O6 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 |
| Inchi Key | RHIFOHHHOHKTQC-IMFMRMSRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | tanginol |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | (3S,4R,4aR,5S,6R,6aR,6bR,8S,8aS,12aS,14aR,14bR)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,5,6,8-tetrol |
| Exact Mass | 506.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.361 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 506.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C30H50O6/c1-25(2)11-12-30(16-32)18(13-25)17-7-8-19-26(3)10-9-20(33)27(4,15-31)23(26)22(35)24(36)29(19,6)28(17,5)14-21(30)34/h7,18-24,31-36H,8-16H2,1-6H3/t18-,19+,20-,21-,22-,23+,24-,26+,27+,28+,29-,30+/m0/s1 |
| Smiles | C[C@]12CC[C@@H]([C@@]([C@@H]1[C@@H]([C@@H]([C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)CO)O)C)C)O)O)(C)CO)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 Barringtonia Acutangula (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788171360536; ISBN:9788172360481; ISBN:9788172361150; ISBN:9788185042053