(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-17-[(2S,4R,5R)-5-[(2S)-2-hydroxy-2,3-dimethylbutyl]-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
PubChem CID: 162914789
Connections displayed (default: 10).
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| Topological Polar Surface Area | 157.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-17-[(2S,4R,5R)-5-[(2S)-2-hydroxy-2,3-dimethylbutyl]-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C35H50O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CCUHDLIIVDDRTB-XGJKIXJPSA-N |
| Fcsp3 | 0.7428571428571429 |
| Logs | -3.7 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.144 |
| Compound Name | (2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-17-[(2S,4R,5R)-5-[(2S)-2-hydroxy-2,3-dimethylbutyl]-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 614.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 614.345 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 614.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6951202909090926 |
| Inchi | InChI=1S/C35H50O9/c1-18(2)33(5,41)17-28-34(6,44-30(43-28)19-7-9-20(36)10-8-19)27-11-12-35(42)22-14-23(37)21-13-24(38)25(39)15-31(21,3)29(22)26(40)16-32(27,35)4/h7-10,14,18,21,24-30,36,38-42H,11-13,15-17H2,1-6H3/t21-,24+,25-,26+,27-,28+,29+,30-,31-,32+,33-,34+,35+/m0/s1 |
| Smiles | CC(C)[C@](C)(C[C@@H]1[C@@](O[C@H](O1)C2=CC=C(C=C2)O)(C)[C@H]3CC[C@@]4([C@@]3(C[C@H]([C@H]5C4=CC(=O)[C@H]6[C@@]5(C[C@@H]([C@@H](C6)O)O)C)O)C)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vigna Angularis (Plant) Rel Props:Source_db:cmaup_ingredients