(3S,10S,13R,17R)-17-[(E)-5,6-dimethylhept-3-en-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: 5316709
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| Compound Synonyms | SCHEMBL10000314 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 659.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,10S,13R,17R)-17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 7.8 |
| Is Pains | False |
| Molecular Formula | C28H46O |
| Prediction Swissadme | 0.0 |
| Inchi Key | QOXPZVASXWSKKU-WIJJPQEWSA-N |
| Fcsp3 | 0.8571428571428571 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (3S,10S,13R,17R)-17-[(E)-5,6-dimethylhept-3-en-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 | 398.355 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 398.355 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 398.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.936585 |
| Inchi | InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,18-22,24-26,29H,9,11-17H2,1-6H3/b8-7+/t19?,20?,21?,22-,24+,25?,26?,27-,28+/m0/s1 |
| Smiles | CC(C)C(C)/C=C/C(C)[C@H]1CCC2[C@@]1(CCC3C2=CCC4[C@@]3(CC[C@@H](C4)O)C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients