(13S)-17-ethyl-2-hydroxy-10,13-dimethyl-3-(methylamino)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
PubChem CID: 5318887
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.3 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 599.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (13S)-17-ethyl-2-hydroxy-10,13-dimethyl-3-(methylamino)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C22H35NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BKSZWYDLWWBRIR-UOONMZRISA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -2.539 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.451 |
| Compound Name | (13S)-17-ethyl-2-hydroxy-10,13-dimethyl-3-(methylamino)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 345.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 345.267 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 345.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.954467400000001 |
| Inchi | InChI=1S/C22H35NO2/c1-5-15-19(24)11-17-14-7-6-13-10-18(23-4)20(25)12-22(13,3)16(14)8-9-21(15,17)2/h6,14-18,20,23,25H,5,7-12H2,1-4H3/t14?,15?,16?,17?,18?,20?,21-,22?/m1/s1 |
| Smiles | CCC1C(=O)CC2[C@@]1(CCC3C2CC=C4C3(CC(C(C4)NC)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Holarrhena Antidysenterica (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Holarrhena Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all