(1R,4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14aR,14bS)-4,10-dihydroxy-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: 132577491
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| Compound Synonyms | CHEMBL4100666 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14aR,14bS)-4,10-dihydroxy-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 | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C31H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HDXJCOTYLQSEJA-RBLPCIERSA-N |
| Fcsp3 | 0.8709677419354839 |
| Logs | -4.121 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.007 |
| Compound Name | (1R,4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14aR,14bS)-4,10-dihydroxy-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 | 516.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 516.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.430357800000001 |
| Inchi | InChI=1S/C31H48O6/c1-17-16-23(33)30(26(36)37-7)14-15-31(25(34)35)19(24(30)18(17)2)8-9-21-28(5)12-11-22(32)27(3,4)20(28)10-13-29(21,31)6/h16,18-24,32-33H,8-15H2,1-7H3,(H,34,35)/t18-,19+,20-,21+,22-,23+,24-,28-,29+,30+,31+/m0/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([C@@H](C=C1C)O)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