(3S,8R,9S,10R,13R,14R,17S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID: 162965368
Connections displayed (default: 10).
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 634.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,8R,9S,10R,13R,14R,17S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 9.3 |
| Molecular Formula | C29H50O |
| Prediction Swissadme | 0.0 |
| Inchi Key | KZJWDPNRJALLNS-KHFGOMEOSA-N |
| Fcsp3 | 0.9310344827586208 |
| Logs | -6.972 |
| Rotatable Bond Count | 6.0 |
| Logd | 6.875 |
| Compound Name | (3S,8R,9S,10R,13R,14R,17S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-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 | 414.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 414.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.899451600000002 |
| Inchi | InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24-,25+,26-,27+,28+,29-/m1/s1 |
| Smiles | CC[C@H](CC[C@@H](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)C(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Primula Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Radermachera Xylocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rubus Chroosepalus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Saussurea Stella (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Taraxacum Obovatum (Plant) Rel Props:Source_db:cmaup_ingredients