(2R,3R,4S,5S,6R)-2-[[(3S,8R,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 44566687
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| Compound Synonyms | CHEMBL454449 |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 967.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(3S,8R,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 8.1 |
| Molecular Formula | C36H62O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FVAUDACBNOANAM-HWUWGXNASA-N |
| Fcsp3 | 0.9444444444444444 |
| Logs | -5.275 |
| Rotatable Bond Count | 9.0 |
| Logd | 5.517 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[[(3S,8R,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.455 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.455 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 590.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.037693200000003 |
| Inchi | InChI=1S/C36H62O6/c1-8-23(21(2)3)10-9-22(4)26-14-17-36(7)28-12-11-24-19-25(13-16-34(24,5)27(28)15-18-35(26,36)6)41-33-32(40)31(39)30(38)29(20-37)42-33/h11,21-23,25-33,37-40H,8-10,12-20H2,1-7H3/t22-,23-,25+,26-,27+,28-,29-,30-,31+,32-,33-,34+,35-,36+/m1/s1 |
| Smiles | CC[C@H](CC[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C)C(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sapium Haematospermum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all