(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(1S,2S,3S,4R)-2,4-dihydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
PubChem CID: 134147688
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3949859 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 895.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (3R,5R,7R,8R,9R,10S,13S,17S)-17-[(1S,2S,3S,4R)-2,4-dihydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C30H50O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZLQUMUOZIDYKKN-ACBBQETKSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -3.217 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.831 |
| Compound Name | (3R,5R,7R,8R,9R,10S,13S,17S)-17-[(1S,2S,3S,4R)-2,4-dihydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol |
| 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 | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.654795000000002 |
| Inchi | InChI=1S/C30H50O5/c1-26(2)21-15-23(33)30(7)19-9-8-17(16-14-18(31)24(25(16)34)27(3,4)35)28(19,5)12-10-20(30)29(21,6)13-11-22(26)32/h9,16-18,20-25,31-35H,8,10-15H2,1-7H3/t16-,17-,18+,20+,21-,22+,23+,24-,25-,28-,29+,30-/m0/s1 |
| Smiles | C[C@]12CC[C@H](C([C@@H]1C[C@H]([C@@]3([C@@H]2CC[C@@]4(C3=CC[C@H]4[C@@H]5C[C@H]([C@@H]([C@H]5O)C(C)(C)O)O)C)C)O)(C)C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients