(3S,8S,9S,10R,13S,14S,16S,17R)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
PubChem CID: 11070131
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| Topological Polar Surface Area | 80.9 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 716.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,8S,9S,10R,13S,14S,16S,17R)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C27H46O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KQTBMRBMNBEPAZ-MUACKCICSA-N |
| Fcsp3 | 0.925925925925926 |
| Logs | -4.223 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.623 |
| Compound Name | (3S,8S,9S,10R,13S,14S,16S,17R)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 434.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 434.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.083998200000002 |
| Inchi | InChI=1S/C27H46O4/c1-24(2,30)11-6-12-27(5,31)23-22(29)16-21-19-8-7-17-15-18(28)9-13-25(17,3)20(19)10-14-26(21,23)4/h7,18-23,28-31H,6,8-16H2,1-5H3/t18-,19+,20-,21-,22-,23-,25-,26-,27-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@@H]([C@@H]4[C@](C)(CCCC(C)(C)O)O)O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Commiphora Wightii (Plant) Rel Props:Source_db:cmaup_ingredients