[(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,9S,11aR,11bR,13aR,13bR)-9-[(2S,3R,4S,5S)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-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: 10866203
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL525219, DTXSID201098020, 366814-44-0, O-6-Deoxy-I+/--L-mannopyranosyl-(1a4)-O-I(2)-D-glucopyranosyl-(1a6)-I(2)-D-glucopyranosyl (3I(2),4I+/-)-3-[(O-6-deoxy-I+/--L-mannopyranosyl-(1a2)-O-[O-I(2)-D-glucopyranosyl-(1a4)-I(2)-D-glucopyranosyl-(1a4)]-I+/--L-arabinopyranosyl)oxy]-23-hydroxylup-20(29)-en-28-oate |
|---|---|
| Topological Polar Surface Area | 571.0 |
| Hydrogen Bond Donor Count | 21.0 |
| Heavy Atom Count | 107.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 45.0 |
| 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,9S,11aR,11bR,13aR,13bR)-9-[(2S,3R,4S,5S)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-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 |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -5.0 |
| Is Pains | False |
| Molecular Formula | C71H116O36 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NWWQLXKEDLLKBI-JXJHENQESA-N |
| Fcsp3 | 0.9577464788732394 |
| Rotatable Bond Count | 21.0 |
| 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,9S,11aR,11bR,13aR,13bR)-9-[(2S,3R,4S,5S)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-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 | 1544.72 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1544.72 |
| Hydrogen Bond Acceptor Count | 36.0 |
| Molecular Weight | 1545.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 45.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.906072600000011 |
| Inchi | InChI=1S/C71H116O36/c1-25(2)28-11-16-71(66(93)107-64-53(90)47(84)42(79)33(101-64)22-94-59-54(91)48(85)56(31(20-73)99-59)104-60-50(87)44(81)39(76)26(3)96-60)18-17-69(7)29(38(28)71)9-10-36-67(5)14-13-37(68(6,24-75)35(67)12-15-70(36,69)8)103-65-58(106-61-51(88)45(82)40(77)27(4)97-61)43(80)34(23-95-65)102-62-55(92)49(86)57(32(21-74)100-62)105-63-52(89)46(83)41(78)30(19-72)98-63/h26-65,72-92H,1,9-24H2,2-8H3/t26-,27-,28-,29+,30+,31+,32+,33+,34-,35+,36+,37-,38+,39-,40-,41+,42+,43-,44+,45+,46-,47-,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60-,61-,62-,63-,64-,65-,67-,68-,69+,70+,71-/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@H]9[C@@H]([C@H]([C@H](CO9)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C(=C)C)O)O)O)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pulsatilla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients