[(2R,3S,4S,5R,6R)-6-[[(3S,10S,13S)-13-[(2S,4S,6R,8S,11S)-1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-5-yl]-10-methyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID: 44575560
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| Compound Synonyms | CHEMBL510477 |
|---|---|
| Topological Polar Surface Area | 253.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1690.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-6-[[(3S,10S,13S)-13-[(2S,4S,6R,8S,11S)-1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-5-yl]-10-methyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C42H62O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LKDFHEVLPRDQHP-ABASSVKHSA-N |
| Fcsp3 | 0.8809523809523809 |
| Logs | -3.543 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.225 |
| Compound Name | [(2R,3S,4S,5R,6R)-6-[[(3S,10S,13S)-13-[(2S,4S,6R,8S,11S)-1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-5-yl]-10-methyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 838.399 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 838.399 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 838.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0190342000000046 |
| Inchi | InChI=1S/C42H62O17/c1-18-16-53-40(4)42(18,51)35-33(59-40)27(36(50)58-35)41-11-5-6-24(41)22-8-7-20-14-21(9-12-39(20,3)23(22)10-13-41)54-38-34(31(48)29(46)26(56-38)17-52-19(2)44)57-37-32(49)30(47)28(45)25(15-43)55-37/h6,18,20-21,25-38,43,45-51H,5,7-17H2,1-4H3/t18-,20?,21-,25+,26+,27?,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39-,40-,41+,42?/m0/s1 |
| Smiles | C[C@H]1CO[C@@]2(C1([C@@H]3[C@H](O2)C([C@H](O3)O)[C@@]45CCC=C4C6=C(CC5)[C@]7(CC[C@@H](CC7CC6)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)COC(=O)C)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)O)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vernonia Colorata (Plant) Rel Props:Source_db:cmaup_ingredients