(3S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2S)-6-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID: 162970898
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 630.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2S)-6-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 7.9 |
| Molecular Formula | C27H44O |
| Prediction Swissadme | 0.0 |
| Inchi Key | UPGTYLFCVNHBTN-NIIRFEGUSA-N |
| Fcsp3 | 0.8518518518518519 |
| Logs | -6.541 |
| Rotatable Bond Count | 4.0 |
| Logd | 6.037 |
| Compound Name | (3S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2S)-6-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 384.339 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.339 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 384.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.918917600000001 |
| Inchi | InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h6,8-9,18-19,21-25,28H,7,10-17H2,1-5H3/b8-6+/t19-,21-,22+,23+,24+,25+,26-,27+/m0/s1 |
| Smiles | C[C@@H](/C=C/CC(C)C)[C@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agrimonia Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients