(3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2R)-5-ethyl-6-methylhept-5-en-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID: 101614258
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 727.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2R)-5-ethyl-6-methylhept-5-en-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 9.3 |
| Molecular Formula | C30H50O |
| Prediction Swissadme | 0.0 |
| Inchi Key | HIIFUGOBGVCVLO-MTFRKTCUSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -7.365 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.108 |
| Compound Name | (3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2R)-5-ethyl-6-methylhept-5-en-2-yl]-4,10,13-trimethyl-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 | 426.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 426.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.033619800000002 |
| Inchi | InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h11,20-21,24-28,31H,8-10,12-18H2,1-7H3/t20-,21+,24-,25+,26+,27+,28+,29-,30+/m1/s1 |
| Smiles | CCC(=C(C)C)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)O)C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients