methyl (3S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID: 21633164
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 934.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (3S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 6.5 |
| Molecular Formula | C31H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SCRQJMORGYBWEK-GVEKJLHCSA-N |
| Fcsp3 | 0.9032258064516128 |
| Logs | -5.12 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.785 |
| Compound Name | methyl (3S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 486.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.801869400000003 |
| Inchi | InChI=1S/C31H50O4/c1-26(2)17-20-19-9-10-22-28(5)13-12-23(32)27(3,4)21(28)11-14-30(22,7)29(19,6)15-16-31(20,18-24(26)33)25(34)35-8/h9,20-24,32-33H,10-18H2,1-8H3/t20-,21-,22+,23-,24-,28-,29+,30+,31+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC([C@H](C5)O)(C)C)C(=O)OC)C)C)(C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Vernonia Esculenta (Plant) Rel Props:Source_db:cmaup_ingredients