(3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-[(2S,3S,6S)-3,7-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
PubChem CID: 12095933
Connections displayed (default: 10).
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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 | 624.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-[(2S,3S,6S)-3,7-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C27H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CKPNTBXMSQRBPI-OFMODGJOSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.1 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.581 |
| Compound Name | (3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-[(2S,3S,6S)-3,7-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 436.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.4714974000000005 |
| Inchi | InChI=1S/C27H48O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,28-31H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 |
| Smiles | C[C@@H](CC[C@@H]([C@@H](C)[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)O)O)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agave Americana (Plant) Rel Props:Source_db:cmaup_ingredients