(3S)-9-formyl-3,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 5319089
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| Topological Polar Surface Area | 94.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 970.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-9-formyl-3,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C30H46O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MFGKQCGZFKURGT-NPGDVNFGSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.076 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.11 |
| Compound Name | (3S)-9-formyl-3,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 486.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.083396600000002 |
| Inchi | InChI=1S/C30H46O5/c1-25(2)15-19-18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-29(21,6)28(18,5)13-14-30(19,24(34)35)16-23(25)33/h7,17,19-23,32-33H,8-16H2,1-6H3,(H,34,35)/t19?,20?,21?,22?,23-,26?,27?,28?,29?,30?/m0/s1 |
| Smiles | CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C[C@@H]1O)C(=O)O)C)C)(C)C=O)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Lucidusculum (Plant) Rel Props:Source_db:cmaup_ingredients