(1R,4aR,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,6a,6b,9,12a-pentamethyl-2-methylidene-1,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydropicene-4a-carboxylic acid
PubChem CID: 156011190
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| Compound Synonyms | CHEMBL4638038 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,4aR,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,6a,6b,9,12a-pentamethyl-2-methylidene-1,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C30H44O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VOXCELRVDFPEJQ-OKSSEWIBSA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -3.757 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.954 |
| Compound Name | (1R,4aR,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,6a,6b,9,12a-pentamethyl-2-methylidene-1,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydropicene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 484.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.881897400000002 |
| Inchi | InChI=1S/C30H44O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,9,12,18,20-24,31-33H,1,8,10-11,13-16H2,2-6H3,(H,34,35)/t18-,20+,21+,22+,23-,24+,26-,27-,28+,29+,30-/m0/s1 |
| Smiles | C[C@@H]1[C@H]2C3=CC[C@H]4[C@]([C@@]3(CC[C@]2(C=CC1=C)C(=O)O)C)(CC[C@@H]5[C@@]4(C[C@H]([C@H]([C@@]5(C)CO)O)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Arguta (Plant) Rel Props:Source_db:cmaup_ingredients