[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
PubChem CID: 11029400
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| Compound Synonyms | 162341-29-9 |
|---|---|
| Topological Polar Surface Area | 295.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1770.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C48H78O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VNTZDFZAGFBUPV-SPDQVOHQSA-N |
| Fcsp3 | 0.9375 |
| Logs | -2.929 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.962 |
| Compound Name | [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 942.519 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 942.519 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 943.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.183630800000006 |
| Inchi | InChI=1S/C48H78O18/c1-21(2)23-10-15-48(17-16-46(6)24(30(23)48)8-9-28-44(4)13-12-29(51)45(5,20-50)27(44)11-14-47(28,46)7)43(60)66-42-37(58)34(55)32(53)26(64-42)19-61-40-38(59)35(56)39(25(18-49)63-40)65-41-36(57)33(54)31(52)22(3)62-41/h22-42,49-59H,1,8-20H2,2-7H3/t22-,23-,24+,25+,26+,27+,28+,29+,30+,31-,32+,33+,34-,35+,36+,37+,38+,39+,40+,41-,42-,44-,45-,46+,47+,48-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H]([C@@H]4[C@H]6CC[C@@H]7[C@]8(CC[C@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)CO)O)C)C(=C)C)O)O)O)CO)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pulsatilla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients