[(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4-benzoyloxy-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] benzoate
PubChem CID: 102067269
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCC2C(CCC3C4CCC5CCCCC5C4CCC23)C1CC(C)C1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@@][C@H]O)C[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))[C@@H]6CC[C@H][C@@H]%10OC=O)cccccc6)))))))))OC=O)cccccc6)))))))))C)C)))))C |
| Heavy Atom Count | 51.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC1CCC2C3CCC4C5CCCCC5CCC4C3CCC2C1OC(O)C1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4-benzoyloxy-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] benzoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C44H58O7 |
| Scaffold Graph Node Bond Level | O=C(OC1CCC2C3=CCC4C5CCCCC5CCC4C3CCC2C1OC(=O)c1ccccc1)c1ccccc1 |
| Inchi Key | LIPKTXZLLQVEQO-HBSVFKPZSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | 3α,16α,28-trihydroxy-21β,22α-bis(benzoyloxy)-olean-12-en (barringtogenol e), barringtogenol e |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO, cC(=O)OC |
| Compound Name | [(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4-benzoyloxy-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] benzoate |
| Exact Mass | 698.418 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 698.418 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 698.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C44H58O7/c1-39(2)24-30-29-18-19-32-41(5)22-21-33(46)40(3,4)31(41)20-23-42(32,6)43(29,7)25-34(47)44(30,26-45)36(51-38(49)28-16-12-9-13-17-28)35(39)50-37(48)27-14-10-8-11-15-27/h8-18,30-36,45-47H,19-26H2,1-7H3/t30-,31-,32+,33-,34+,35-,36-,41-,42+,43+,44-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC([C@H]([C@@H]5OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7)(C)C)CO)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 Barringtonia Acutangula (Plant) Rel Props:Reference:ISBN:9788172361150