Hederagenin diacetate
PubChem CID: 14191853
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| Compound Synonyms | Hederagenin diacetate, Diacetylhederagenin, O,O-Diacetylhederagenin, Hederagenin diacetate [MI], UNII-V10FP6N5VT, V10FP6N5VT, 5672-32-2, Olean-12-en-28-oic acid, 3beta,23-dihydroxy-, diacetate, DTXSID10205281, Olean-12-en-28-oic acid, 3,23-bis(acetyloxy)-, (3beta,4alpha)-, Olean-12-en-28-oic acid, 3.beta.,23-dihydroxy-, diacetate, Olean-12-en-28-oic acid, 3,23-bis(acetyloxy)-, (3.beta.,4.alpha.)-, Hederagenin diacetic acid, CHEMBL4167113, DTXCID10127772, Q27291390, (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | CC=O)OC[C@]C)[C@H]CC[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCCC6))C)C))))C=O)O))))))))))C)))))C))))OC=O)C |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H52O6 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 |
| Inchi Key | ALRXJQODPMIUEI-WZMLTRNISA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | hederagenin diacetate |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC(=O)OC, CC=C(C)C, COC(C)=O |
| Compound Name | Hederagenin diacetate |
| Exact Mass | 556.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.376 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 556.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C34H52O6/c1-21(35)39-20-31(6)25-11-14-33(8)26(30(25,5)13-12-27(31)40-22(2)36)10-9-23-24-19-29(3,4)15-17-34(24,28(37)38)18-16-32(23,33)7/h9,24-27H,10-20H2,1-8H3,(H,37,38)/t24-,25+,26+,27-,30-,31-,32+,33+,34-/m0/s1 |
| Smiles | CC(=O)OC[C@]1([C@@H]2CC[C@@]3([C@@H]([C@]2(CC[C@@H]1OC(=O)C)C)CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)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 Gardenia Latifolia (Plant) Rel Props:Reference:ISBN:9770972795006