(1R,2R,4aS,6aS,6aS,6bR,8aS,10S,11S,12S,12aR,14bS)-1,10,11,12-tetrahydroxy-2,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
PubChem CID: 44560001
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| Compound Synonyms | CHEMBL459616 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 943.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2R,4aS,6aS,6aS,6bR,8aS,10S,11S,12S,12aR,14bS)-1,10,11,12-tetrahydroxy-2,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Is Pains | False |
| Molecular Formula | C29H46O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WUESMFFURQTTOA-ZRGMHRHVSA-N |
| Fcsp3 | 0.896551724137931 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (1R,2R,4aS,6aS,6aS,6bR,8aS,10S,11S,12S,12aR,14bS)-1,10,11,12-tetrahydroxy-2,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.329 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 490.329 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 490.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.210222200000001 |
| Inchi | InChI=1S/C29H46O6/c1-15-9-12-29(24(34)35)14-13-26(4)16(19(29)20(15)30)7-8-18-27(26,5)11-10-17-25(2,3)22(32)21(31)23(33)28(17,18)6/h7,15,17-23,30-33H,8-14H2,1-6H3,(H,34,35)/t15-,17+,18+,19-,20-,21+,22-,23-,26-,27-,28+,29+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4([C@@H]([C@H]([C@H](C5(C)C)O)O)O)C)C)[C@@H]2[C@@H]1O)C)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eriobotrya Deflexa (Plant) Rel Props:Source_db:cmaup_ingredients