(2S,3R,4S,5R)-2-[[(3S,3aS,4S,5aR,5bR,7S,7aR,9S,11aR,11bR,13aR,13bR)-4-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]oxane-3,4,5-triol
PubChem CID: 102465337
Connections displayed (default: 10).
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| Topological Polar Surface Area | 199.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2S,3R,4S,5R)-2-[[(3S,3aS,4S,5aR,5bR,7S,7aR,9S,11aR,11bR,13aR,13bR)-4-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C40H68O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WDNRGOKAQYUFRP-YOEWCGPGSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.725 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.893 |
| Compound Name | (2S,3R,4S,5R)-2-[[(3S,3aS,4S,5aR,5bR,7S,7aR,9S,11aR,11bR,13aR,13bR)-4-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 740.471 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 740.471 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 741.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.748326400000003 |
| Inchi | InChI=1S/C40H68O12/c1-35(2)26(52-34-31(47)29(45)22(43)18-50-34)12-14-38(6)25-10-9-24-37(5)13-11-19(36(3,4)48)27(37)20(41)15-39(24,7)40(25,8)16-23(32(35)38)51-33-30(46)28(44)21(42)17-49-33/h19-34,41-48H,9-18H2,1-8H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34-,37+,38+,39+,40+/m0/s1 |
| Smiles | C[C@]12CC[C@@H]([C@@H]1[C@H](C[C@@]3([C@@H]2CC[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)O)C(C)(C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glinus Lotoides (Plant) Rel Props:Source_db:cmaup_ingredients