(3S,4S,5S,9R,10S,13R,14R,16S)-4,10,13-trimethyl-16-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID: 162956066
Connections displayed (default: 10).
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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 | 716.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,4S,5S,9R,10S,13R,14R,16S)-4,10,13-trimethyl-16-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 0.0 |
| Xlogp | 9.0 |
| Molecular Formula | C30H50O |
| Prediction Swissadme | 0.0 |
| Inchi Key | NLQLSVXGSXCXFE-NLXNJEQGSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -6.886 |
| Rotatable Bond Count | 5.0 |
| Logd | 6.704 |
| Compound Name | (3S,4S,5S,9R,10S,13R,14R,16S)-4,10,13-trimethyl-16-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-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 | 1.0 |
| Esol | -7.8446198 |
| Inchi | InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)23-17-27-24-11-12-25-21(5)28(31)14-16-30(25,7)26(24)13-15-29(27,6)18-23/h8,11,19-21,23,25-28,31H,9-10,12-18H2,1-7H3/b22-8+/t20-,21+,23+,25+,26+,27+,28+,29-,30+/m1/s1 |
| Smiles | C/C=C(\CC[C@@H](C)[C@H]1C[C@H]2C3=CC[C@H]4[C@@H]([C@H](CC[C@@]4([C@H]3CC[C@@]2(C1)C)C)O)C)/C(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asperula Odorata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rabdosia Excisa (Plant) Rel Props:Source_db:cmaup_ingredients