methyl (12aS)-1,10,11,13-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID: 5319685
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| Compound Synonyms | Methyl 11alpha-hydroxytormentate, CHEBI:229167, methyl (12aS)-1,10,11,13-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl (12aS)-1,10,11,13-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C31H50O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RFCWIDTZVWTUPH-MENDFBMOSA-N |
| Fcsp3 | 0.9032258064516128 |
| Logs | -3.752 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.051 |
| Compound Name | methyl (12aS)-1,10,11,13-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.361 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 518.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.551257000000002 |
| Inchi | InChI=1S/C31H50O6/c1-17-9-12-31(25(35)37-8)14-13-28(5)18(22(31)30(17,7)36)15-19(32)23-27(4)16-20(33)24(34)26(2,3)21(27)10-11-29(23,28)6/h15,17,19-24,32-34,36H,9-14,16H2,1-8H3/t17?,19?,20?,21?,22?,23?,24?,27-,28?,29?,30?,31?/m0/s1 |
| Smiles | CC1CCC2(CCC3(C(=CC(C4C3(CCC5[C@@]4(CC(C(C5(C)C)O)O)C)C)O)C2C1(C)O)C)C(=O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients