(3S,4S,5R)-4-[(3S)-3-hydroxy-3-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one
PubChem CID: 162983657
Connections displayed (default: 10).
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| Topological Polar Surface Area | 124.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 977.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (3S,4S,5R)-4-[(3S)-3-hydroxy-3-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C29H44O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SXIFCLOUSXMYIX-UMBGFTEVSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -3.88 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.698 |
| Compound Name | (3S,4S,5R)-4-[(3S)-3-hydroxy-3-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.309 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 504.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.964916800000002 |
| Inchi | InChI=1S/C29H44O7/c1-15-17(16(2)36-25(15)33)6-10-28(5,34)24-8-11-29(35)19-12-21(30)20-13-22(31)23(32)14-26(20,3)18(19)7-9-27(24,29)4/h12,15-18,20,22-24,31-32,34-35H,6-11,13-14H2,1-5H3/t15-,16+,17-,18-,20-,22+,23-,24-,26+,27+,28-,29+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H](OC1=O)C)CC[C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gnetum Pendulum (Plant) Rel Props:Source_db:cmaup_ingredients