(3R,4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4-acetyloxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3-[(2E,4E)-6-methylocta-2,4-dienoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 101967127
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | CCC/C=C/C=C/C=O)O[C@H][C@H]OC=O)C)))[C@@]CC[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))[C@@H]6CC%10C)C)))))C))))C=O)O)))))))))))C |
| Heavy Atom Count | 48.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3R,4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4-acetyloxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3-[(2E,4E)-6-methylocta-2,4-dienoyl]oxy-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 | 9.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C41H62O7 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 |
| Inchi Key | ALAHCCNBNLEPFO-FYUBKEQJSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | acerotin |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C/C=C/C(=O)OC, CC(=O)O, CC(=O)OC, CC=C(C)C, CO |
| Compound Name | (3R,4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4-acetyloxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3-[(2E,4E)-6-methylocta-2,4-dienoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Exact Mass | 666.45 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 666.45 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 666.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C41H62O7/c1-11-25(2)14-12-13-15-32(44)48-33-34(47-26(3)42)41(35(45)46)23-22-39(9)27(28(41)24-36(33,4)5)16-17-30-38(8)20-19-31(43)37(6,7)29(38)18-21-40(30,39)10/h12-16,25,28-31,33-34,43H,11,17-24H2,1-10H3,(H,45,46)/b14-12+,15-13+/t25?,28-,29-,30+,31-,33-,34-,38-,39+,40+,41-/m0/s1 |
| Smiles | CCC(C)/C=C/C=C/C(=O)O[C@H]1[C@@H]([C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2CC1(C)C)C)C(=O)O)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Acer Negundo (Plant) Rel Props:Reference:ISBN:9788172360481