(3R,3aR,5aR,5bS,7aS,8R,11aR,11bS,13aS,13bR)-3a,5a,7a,8,11b,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,7,8,10,11,11a,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
PubChem CID: 162949213
Connections displayed (default: 10).
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 768.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3R,3aR,5aR,5bS,7aS,8R,11aR,11bS,13aS,13bR)-3a,5a,7a,8,11b,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,7,8,10,11,11a,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 9.7 |
| Molecular Formula | C30H50O |
| Prediction Swissadme | 0.0 |
| Inchi Key | TWHJFXMQVDTKEL-WTPDJVKMSA-N |
| Fcsp3 | 0.9666666666666668 |
| Logs | -5.028 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.487 |
| Compound Name | (3R,3aR,5aR,5bS,7aS,8R,11aR,11bS,13aS,13bR)-3a,5a,7a,8,11b,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,7,8,10,11,11a,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one |
| 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 | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.5055198 |
| Inchi | InChI=1S/C30H50O/c1-19(2)21-9-11-24-27(21,5)15-17-30(8)25-13-14-26(4)20(3)22(31)10-12-23(26)28(25,6)16-18-29(24,30)7/h19-21,23-25H,9-18H2,1-8H3/t20-,21+,23-,24+,25-,26+,27+,28-,29-,30+/m0/s1 |
| Smiles | C[C@H]1C(=O)CC[C@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@]5([C@H]4CC[C@@H]5C(C)C)C)C)C)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Dolichothyrsa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Youngia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients