1-[(3S,10R,12R,13S,14R,17R)-3,8,12,14,17-pentahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID: 5316391
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| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 719.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 1-[(3S,10R,12R,13S,14R,17R)-3,8,12,14,17-pentahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | -0.4 |
| Molecular Formula | C21H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ATMZVVNNICECKQ-MUXKWRMVSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -3.534 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.13 |
| Compound Name | 1-[(3S,10R,12R,13S,14R,17R)-3,8,12,14,17-pentahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 380.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 380.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9061822000000002 |
| Inchi | InChI=1S/C21H32O6/c1-12(22)19(25)8-9-21(27)18(19,3)16(24)11-15-17(2)6-5-14(23)10-13(17)4-7-20(15,21)26/h4,14-16,23-27H,5-11H2,1-3H3/t14-,15?,16+,17-,18+,19-,20?,21+/m0/s1 |
| Smiles | CC(=O)[C@]1(CC[C@]2([C@@]1([C@@H](CC3C2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)O)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asclepias Incarnata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cynanchum Bungei (Plant) Rel Props:Source_db:cmaup_ingredients