(1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14aR,14bR)-10-hydroxy-4a-methoxycarbonyl-1,2,6b,9,9,12a-hexamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-tetradecahydro-1H-picene-6a-carboxylic acid
PubChem CID: 132577483
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| Compound Synonyms | CHEMBL4066342 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 983.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14aR,14bR)-10-hydroxy-4a-methoxycarbonyl-1,2,6b,9,9,12a-hexamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-tetradecahydro-1H-picene-6a-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 6.3 |
| Molecular Formula | C31H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RKOZCULUBQEZLP-SCURPQAASA-N |
| Fcsp3 | 0.8709677419354839 |
| Logs | -4.441 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.625 |
| Compound Name | (1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14aR,14bR)-10-hydroxy-4a-methoxycarbonyl-1,2,6b,9,9,12a-hexamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-tetradecahydro-1H-picene-6a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 500.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.683964000000001 |
| Inchi | InChI=1S/C31H48O5/c1-18-10-15-30(26(35)36-7)16-17-31(25(33)34)20(24(30)19(18)2)8-9-22-28(5)13-12-23(32)27(3,4)21(28)11-14-29(22,31)6/h10,19-24,32H,8-9,11-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22-,23+,24-,28+,29-,30+,31-/m1/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC=C1C)C(=O)OC)C(=O)O)C)(C)C)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