(1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14aR,14bR)-6a-formyl-10-hydroxy-1,2,6b,9,9,12a-hexamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid
PubChem CID: 132577482
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| Compound Synonyms | CHEMBL4087690 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 921.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14aR,14bR)-6a-formyl-10-hydroxy-1,2,6b,9,9,12a-hexamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.9 |
| Molecular Formula | C30H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MVUCUUWQJPAKJC-GDCHESSTSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.986 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.591 |
| Compound Name | (1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14aR,14bR)-6a-formyl-10-hydroxy-1,2,6b,9,9,12a-hexamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 470.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.318102800000002 |
| Inchi | InChI=1S/C30H46O4/c1-18-9-14-29(25(33)34)15-16-30(17-31)20(24(29)19(18)2)7-8-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,30)6/h9,17,19-24,32H,7-8,10-16H2,1-6H3,(H,33,34)/t19-,20-,21+,22-,23+,24-,27+,28-,29+,30+/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)O)C=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