(10S,13R)-17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID: 5316466
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | YSKVBPGQYRAUQO-XSIIWYIHSA-N |
| Fcsp3 | 0.9310344827586208 |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 30.0 |
| Compound Name | (10S,13R)-17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.386 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 634.0 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 414.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (10S,13R)-17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -7.7356516000000015 |
| Inchi | InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20?,21?,22?,23?,25?,26?,27?,28-,29+/m0/s1 |
| Smiles | CCC(CCC(C)C1CCC2[C@@]1(CCC3C2=CCC4[C@@]3(CCC(C4)O)C)C)C(C)C |
| Xlogp | 9.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C29H50O |
- 1. Outgoing r'ship
FOUND_INto/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients