(3S,10R,13S)-17-(7-chloro-6-methyl-3-oxoheptan-2-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
PubChem CID: 5315830
Connections displayed (default: 10).
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| Topological Polar Surface Area | 54.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 760.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,10R,13S)-17-(7-chloro-6-methyl-3-oxoheptan-2-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C27H41ClO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BVOGBHPKEJQUOQ-BVVPNEQFSA-N |
| Fcsp3 | 0.8518518518518519 |
| Logs | -5.247 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.013 |
| Compound Name | (3S,10R,13S)-17-(7-chloro-6-methyl-3-oxoheptan-2-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.274 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.274 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 449.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.422365000000002 |
| Inchi | InChI=1S/C27H41ClO3/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-22,25,29H,5,7-15H2,1-4H3/t16?,17?,19-,20?,21?,22?,25?,26-,27-/m0/s1 |
| Smiles | CC(CCC(=O)C(C)C1C(=O)CC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)CCl |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trillium Tschonoskii (Plant) Rel Props:Source_db:cmaup_ingredients