(3S,5S,8S,9S,10R,13S,14S,17R)-3,5-dihydroxy-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
PubChem CID: 5316982
Connections displayed (default: 10).
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| Topological Polar Surface Area | 69.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 778.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S,5S,8S,9S,10R,13S,14S,17R)-3,5-dihydroxy-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C27H43NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OXSDZAAZDQVKSD-OZZCYSRFSA-N |
| Fcsp3 | 0.925925925925926 |
| Logs | -4.783 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.472 |
| Compound Name | (3S,5S,8S,9S,10R,13S,14S,17R)-3,5-dihydroxy-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 429.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 429.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 429.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.087099000000001 |
| Inchi | InChI=1S/C27H43NO3/c1-16-5-8-23(28-15-16)17(2)20-6-7-21-19-13-24(30)27(31)14-18(29)9-12-26(27,4)22(19)10-11-25(20,21)3/h16-22,29,31H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,25+,26+,27+/m0/s1 |
| Smiles | C[C@H]1CCC(=NC1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC(=O)[C@]5([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 Fritillaria Ebeiensis (Plant) Rel Props:Source_db:cmaup_ingredients