3-O-[(2R,3S)-3-[(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl] 1-O-methyl propanedioate
PubChem CID: 162927470
Connections displayed (default: 10).
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| Topological Polar Surface Area | 102.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 3-O-[(2R,3S)-3-[(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl] 1-O-methyl propanedioate |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C32H46O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HUNXSTIOGHPLRQ-GBQIVOSFSA-N |
| Fcsp3 | 0.78125 |
| Logs | -4.657 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.101 |
| Compound Name | 3-O-[(2R,3S)-3-[(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl] 1-O-methyl propanedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.324 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 542.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.025420600000001 |
| Inchi | InChI=1S/C32H46O7/c1-18(25(17-32(6)29(2,3)39-32)38-27(36)16-26(35)37-7)21-8-9-22-28-23(11-13-31(21,22)5)30(4)12-10-20(33)14-19(30)15-24(28)34/h10,12,14,18,21-25,28,34H,8-9,11,13,15-17H2,1-7H3/t18-,21+,22-,23-,24+,25+,28-,30-,31+,32-/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)C=C[C@]34C)O)C)[C@@H](C[C@]5(C(O5)(C)C)C)OC(=O)CC(=O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Patulum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Libanotis Condensata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Oxalis Repens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Polianthes Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients