2-[(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propan-1-ol
PubChem CID: 101763917
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | SCHEMBL17867295 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 711.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 2-[(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propan-1-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 10.2 |
| Is Pains | False |
| Molecular Formula | C30H52O |
| Prediction Swissadme | 0.0 |
| Inchi Key | JUVRJUWZCPMWHK-RCOVIKTCSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 2-[(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propan-1-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.402 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 428.402 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 428.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.823719000000002 |
| Inchi | InChI=1S/C30H52O/c1-20(19-31)21-11-16-27(4)22(21)12-17-29(6)24(27)9-10-25-28(5)15-8-14-26(2,3)23(28)13-18-30(25,29)7/h20-25,31H,8-19H2,1-7H3/t20?,21-,22+,23+,24-,25-,27+,28+,29-,30-/m1/s1 |
| Smiles | CC(CO)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Drynaria Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients