(3R,5R,10S,13R,14S,17R)-17-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid
PubChem CID: 137661008
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4101503 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 889.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3R,5R,10S,13R,14S,17R)-17-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C30H50O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FVAITOHCNLHCGU-ICSAHWHOSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.723 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.068 |
| Compound Name | (3R,5R,10S,13R,14S,17R)-17-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 490.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.623895000000002 |
| Inchi | InChI=1S/C30H50O5/c1-18(8-11-24(32)27(4,5)35)19-13-17-30(25(33)34)21-9-10-22-26(2,3)23(31)14-15-28(22,6)20(21)12-16-29(19,30)7/h18-19,22-24,31-32,35H,8-17H2,1-7H3,(H,33,34)/t18-,19-,22+,23-,24+,28-,29-,30+/m1/s1 |
| Smiles | C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C(=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lyonia Ovalifolia (Plant) Rel Props:Source_db:cmaup_ingredients