(2R,3R,4S,5S,6R)-2-[[(1R,3R,8S,9S,10R,13S,14S,16S,17R)-16-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 10628725
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| Compound Synonyms | CHEMBL448647 |
|---|---|
| Topological Polar Surface Area | 219.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(1R,3R,8S,9S,10R,13S,14S,16S,17R)-16-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C38H64O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XSPBMOFJOKLELH-SVRHAVGBSA-N |
| Fcsp3 | 0.9473684210526316 |
| Logs | -3.89 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.761 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[[(1R,3R,8S,9S,10R,13S,14S,16S,17R)-16-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 728.435 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 728.435 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 728.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.817685400000003 |
| Inchi | InChI=1S/C38H64O13/c1-18(2)6-9-25(42)19(3)29-26(49-35-33(46)38(47,16-40)17-48-35)14-24-22-8-7-20-12-21(41)13-28(37(20,5)23(22)10-11-36(24,29)4)51-34-32(45)31(44)30(43)27(15-39)50-34/h7,18-19,21-35,39-47H,6,8-17H2,1-5H3/t19-,21-,22-,23+,24+,25+,26+,27-,28-,29+,30-,31+,32-,33+,34+,35+,36+,37+,38-/m1/s1 |
| Smiles | C[C@@H]([C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3([C@@H](C[C@@H](C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O[C@H]6[C@@H]([C@](CO6)(CO)O)O)[C@H](CCC(C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polianthes Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all