6,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one
PubChem CID: 5322085
Connections displayed (default: 10).
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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 | 923.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C30H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CAGJKBHKRIWRBO-UHFFFAOYSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.097 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.438 |
| Compound Name | 6,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one |
| 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 | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.541502000000002 |
| Inchi | InChI=1S/C30H48O4/c1-25(2)14-15-26(3)19(16-25)18-8-9-21-27(4)12-11-22(32)28(5,17-31)20(27)10-13-29(21,6)30(18,7)24(34)23(26)33/h8,19-22,24,31-32,34H,9-17H2,1-7H3 |
| Smiles | CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(C(C2=O)O)C)C)(C)CO)O)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Toxicopueraria Peduncularis (Plant) Rel Props:Source_db:cmaup_ingredients