(2S,3R,4S,5S,6R)-2-[2-[(3S,3aS,4S,5aR,5bR,7S,7aR,9S,11aR,11bR,13aR,13bR)-9-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,7-dihydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 102465335
Connections displayed (default: 10).
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| Topological Polar Surface Area | 278.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1670.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[2-[(3S,3aS,4S,5aR,5bR,7S,7aR,9S,11aR,11bR,13aR,13bR)-9-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,7-dihydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C47H80O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IYQJEPUFZYQJEU-YKVGGKCISA-N |
| Fcsp3 | 1.0 |
| Logs | -3.135 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.343 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[2-[(3S,3aS,4S,5aR,5bR,7S,7aR,9S,11aR,11bR,13aR,13bR)-9-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,7-dihydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 916.54 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 916.54 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 917.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.911768000000004 |
| Inchi | InChI=1S/C47H80O17/c1-20-30(52)34(56)37(63-39-35(57)31(53)24(51)19-59-39)41(60-20)62-28-13-15-45(7)27-11-10-26-44(6)14-12-21(43(4,5)64-40-36(58)33(55)32(54)25(18-48)61-40)29(44)22(49)16-46(26,8)47(27,9)17-23(50)38(45)42(28,2)3/h20-41,48-58H,10-19H2,1-9H3/t20-,21-,22-,23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33-,34+,35+,36+,37+,38-,39-,40-,41-,44+,45+,46+,47+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@H]5[C@]6(CC[C@@H]([C@@H]6[C@H](C[C@]5([C@@]4(C[C@@H]([C@H]3C2(C)C)O)C)C)O)C(C)(C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glinus Lotoides (Plant) Rel Props:Source_db:cmaup_ingredients