(1R,2S,3R,4S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3,4,10-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbaldehyde
PubChem CID: 15508094
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| Topological Polar Surface Area | 77.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 894.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2S,3R,4S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3,4,10-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C30H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DFZQDEPGEMFDMJ-XZUFADRLSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.188 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.647 |
| Compound Name | (1R,2S,3R,4S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3,4,10-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.295802000000001 |
| Inchi | InChI=1S/C30H48O4/c1-17-18(2)24(33)25(34)30(16-31)15-14-28(6)19(23(17)30)8-9-21-27(5)12-11-22(32)26(3,4)20(27)10-13-29(21,28)7/h8,16-18,20-25,32-34H,9-15H2,1-7H3/t17-,18-,20-,21+,22-,23-,24+,25+,27-,28+,29+,30-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]2C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2([C@@H]([C@@H]1O)O)C=O)C)C)(C)C)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cordia Multispicata (Plant) Rel Props:Source_db:cmaup_ingredients