3-[(3S,4S,5R,8R,9R,10R,13R,14R,15R)-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propan-1-ol
PubChem CID: 21578964
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| Compound Synonyms | CHEMBL5207835 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 737.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 3-[(3S,4S,5R,8R,9R,10R,13R,14R,15R)-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propan-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 10.1 |
| Molecular Formula | C30H50O |
| Prediction Swissadme | 0.0 |
| Inchi Key | HKLJZPMEKAIBDJ-NTSWJMCSSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -6.768 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.514 |
| Compound Name | 3-[(3S,4S,5R,8R,9R,10R,13R,14R,15R)-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propan-1-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 | -8.5250198 |
| Inchi | InChI=1S/C30H50O/c1-20(2)22-12-15-27(5)17-18-29(7)24(26(22)27)10-11-25-28(6,14-9-19-31)23(21(3)4)13-16-30(25,29)8/h22-26,31H,1,3,9-19H2,2,4-8H3/t22-,23-,24+,25+,26+,27+,28-,29+,30+/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@H]([C@]4(C)CCCO)C(=C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:cmaup_ingredients