(4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid
PubChem CID: 132577490
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| Compound Synonyms | CHEMBL4073894 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C30H46O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FXFUOIFRMPIZSE-CXBIRLBKSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.691 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.835 |
| Compound Name | (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.329 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 502.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.8360904000000025 |
| Inchi | InChI=1S/C30H46O6/c1-25(2)9-11-30(24(35)36)12-10-28(5)17(18(30)14-25)13-19(32)22-26(3)15-20(33)23(34)27(4,16-31)21(26)7-8-29(22,28)6/h13,18,20-23,31,33-34H,7-12,14-16H2,1-6H3,(H,35,36)/t18-,20+,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1C(=O)C=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Syzygium Nervosum (Plant) Rel Props:Source_db:cmaup_ingredients