(3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,5S)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
PubChem CID: 163185330
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 714.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,5S)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol |
| Prediction Hob | 0.0 |
| Xlogp | 7.7 |
| Molecular Formula | C29H48O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MZWGMLRFWCUWKY-QPAYIDFASA-N |
| Fcsp3 | 0.9310344827586208 |
| Logs | -5.484 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.847 |
| Compound Name | (3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,5S)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 428.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.031546200000001 |
| Inchi | InChI=1S/C29H48O2/c1-17(22-14-19(22)3)6-7-18(2)23-8-9-24-27-25(11-13-29(23,24)5)28(4)12-10-21(30)15-20(28)16-26(27)31/h16-19,21-27,30-31H,6-15H2,1-5H3/t17-,18+,19+,21-,22-,23+,24-,25-,26+,27-,28-,29+/m0/s1 |
| Smiles | C[C@@H]1C[C@H]1[C@@H](C)CC[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H](C=C5[C@@]4(CC[C@@H](C5)O)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygonatum Odoratum (Plant) Rel Props:Source_db:cmaup_ingredients