(1R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,6a,6b,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 156014626
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| Compound Synonyms | CHEMBL4635207 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,6a,6b,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 6.6 |
| Molecular Formula | C39H52O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IXKZXPKGZGQRFH-YZIDFNLCSA-N |
| Fcsp3 | 0.6410256410256411 |
| Logs | -4.392 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.401 |
| Compound Name | (1R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,6a,6b,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 632.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 632.371 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 632.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.647317339130438 |
| Inchi | InChI=1S/C39H52O7/c1-23-15-18-39(34(44)45)20-19-37(5)27(32(39)24(23)2)12-13-30-35(3)21-28(41)33(43)36(4,29(35)16-17-38(30,37)6)22-46-31(42)14-9-25-7-10-26(40)11-8-25/h7-12,14,24,28-30,32-33,40-41,43H,1,13,15-22H2,2-6H3,(H,44,45)/b14-9-/t24-,28+,29+,30+,32-,33-,35-,36-,37+,38+,39-/m0/s1 |
| Smiles | C[C@@H]1[C@H]2C3=CC[C@H]4[C@]([C@@]3(CC[C@]2(CCC1=C)C(=O)O)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)COC(=O)/C=C\C6=CC=C(C=C6)O)O)O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Arguta (Plant) Rel Props:Source_db:cmaup_ingredients