(3S,10R,13S)-3-hydroxy-10,13-dimethyl-17-[1-(6-methyl-7-oxa-2-azabicyclo[2.2.1]hept-2-en-3-yl)ethyl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
PubChem CID: 5318842
Connections displayed (default: 10).
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| Topological Polar Surface Area | 58.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 808.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,10R,13S)-3-hydroxy-10,13-dimethyl-17-[1-(6-methyl-7-oxa-2-azabicyclo[2.2.1]hept-2-en-3-yl)ethyl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C27H41NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UAGJPTTTZXMABR-KJVFOPGSSA-N |
| Fcsp3 | 0.925925925925926 |
| Logs | -4.917 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.152 |
| Compound Name | (3S,10R,13S)-3-hydroxy-10,13-dimethyl-17-[1-(6-methyl-7-oxa-2-azabicyclo[2.2.1]hept-2-en-3-yl)ethyl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 427.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 427.309 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 427.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.484099800000002 |
| Inchi | InChI=1S/C27H41NO3/c1-14-11-23-24(28-25(14)31-23)15(2)18-5-6-19-17-13-22(30)21-12-16(29)7-9-27(21,4)20(17)8-10-26(18,19)3/h14-21,23,25,29H,5-13H2,1-4H3/t14?,15?,16-,17?,18?,19?,20?,21?,23?,25?,26+,27+/m0/s1 |
| Smiles | CC1CC2C(=NC1O2)C(C)C3CCC4[C@@]3(CCC5C4CC(=O)C6[C@@]5(CC[C@@H](C6)O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Cirrhosa (Plant) Rel Props:Source_db:cmaup_ingredients