(11aR)-10-hydroxy-9-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5a,5b,8,8,11a,13a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
PubChem CID: 5316118
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 |
| Np Classifier Class | Lupane triterpenoids |
| Deep Smiles | O=COCCO)C[C@]CC6C)C))CCCC6CCCC6C)CCCC6CCC5))C=C)C))))C=O)O))))))C)))))C)))))C))))))/C=Ccccccc6))O |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (11aR)-10-hydroxy-9-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5a,5b,8,8,11a,13a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H56O6 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 |
| Inchi Key | RNFUOEDBPUVMOC-FDLIQPMOSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 3-o-cis-p-coumaroylalphitolic acid |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC(=O)O, CO, c/C=CC(=O)OC, cO |
| Compound Name | (11aR)-10-hydroxy-9-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5a,5b,8,8,11a,13a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid |
| Exact Mass | 632.408 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 632.408 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 632.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C40H56O6/c1-24(2)27-15-20-40(34(44)45)22-21-39(8)37(6)18-16-29-35(3,4)33(46-31(43)14-11-25-9-12-26(41)13-10-25)28(42)23-36(29,5)30(37)17-19-38(39,7)32(27)40/h9-14,27-30,32-33,41-42H,1,15-23H2,2-8H3,(H,44,45)/b14-11-/t27?,28?,29?,30?,32?,33?,36-,37?,38?,39?,40?/m0/s1 |
| Smiles | CC(=C)C1CCC2(C1C3(CCC4[C@]5(CC(C(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)/C=C\C6=CC=C(C=C6)O)O)C)C)C(=O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Reference:ISBN:9788171360536