(1S,2S,4aR,6aS,6aS,6bR,8aS,10R,12S,12aR,14bS)-1,2,10,12-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylic acid
PubChem CID: 162864047
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| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2S,4aR,6aS,6aS,6bR,8aS,10R,12S,12aR,14bS)-1,2,10,12-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C30H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FKFRIKBCBCICFD-JBFUTHFASA-N |
| Fcsp3 | 0.9 |
| Logs | -3.659 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.47 |
| Compound Name | (1S,2S,4aR,6aS,6aS,6bR,8aS,10R,12S,12aR,14bS)-1,2,10,12-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 504.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.253089600000002 |
| Inchi | InChI=1S/C30H48O6/c1-24(2)18-10-11-26(4)19(28(18,6)21(32)16-20(24)31)9-8-17-22-29(7,36)27(5,35)13-15-30(22,23(33)34)14-12-25(17,26)3/h8,18-22,31-32,35-36H,9-16H2,1-7H3,(H,33,34)/t18-,19-,20+,21-,22+,25+,26+,27-,28-,29-,30+/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4[C@]([C@@](CC5)(C)O)(C)O)C(=O)O)C)([C@H](C[C@H](C3(C)C)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hydrocotyle Ranunculoides (Plant) Rel Props:Source_db:cmaup_ingredients