[(2R,3R)-2-[(3S,5R,9R,10R,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,6-dihydroxy-6-methylheptan-3-yl] benzoate
PubChem CID: 163193497
Connections displayed (default: 10).
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| Topological Polar Surface Area | 124.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,3R)-2-[(3S,5R,9R,10R,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,6-dihydroxy-6-methylheptan-3-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C34H48O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LWSLYKYCCRDVSS-GOLHVBARSA-N |
| Fcsp3 | 0.7058823529411765 |
| Logs | -4.838 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.476 |
| Compound Name | [(2R,3R)-2-[(3S,5R,9R,10R,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,6-dihydroxy-6-methylheptan-3-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.34 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 568.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.258648882926832 |
| Inchi | InChI=1S/C34H48O7/c1-30(2,38)15-14-28(41-29(37)21-9-7-6-8-10-21)33(5,39)27-13-18-34(40)24-20-26(36)25-19-22(35)11-16-31(25,3)23(24)12-17-32(27,34)4/h6-10,20,22-23,25,27-28,35,38-40H,11-19H2,1-5H3/t22-,23-,25-,27-,28+,31+,32+,33+,34+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C[C@H]1C(=O)C=C3[C@@H]2CC[C@]4([C@]3(CC[C@@H]4[C@](C)([C@@H](CCC(C)(C)O)OC(=O)C5=CC=CC=C5)O)O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Geranium Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients