[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-[(2Z)-6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2E)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID: 11968658
Connections displayed (default: 10).
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| Topological Polar Surface Area | 723.0 |
|---|---|
| Hydrogen Bond Donor Count | 25.0 |
| Heavy Atom Count | 141.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 4310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 37.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-[(2Z)-6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2E)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -4.3 |
| Molecular Formula | C95H150O46 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UWASVNBOHSWRJM-AKNLGVRQSA-N |
| Fcsp3 | 0.8631578947368421 |
| Logs | -2.17 |
| Rotatable Bond Count | 37.0 |
| Logd | 0.164 |
| Compound Name | [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-[(2Z)-6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2E)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 2027.94 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 2026.94 |
| Hydrogen Bond Acceptor Count | 46.0 |
| Molecular Weight | 2028.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 49.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.251233800000007 |
| Inchi | InChI=1S/C95H150O46/c1-14-90(9,123)24-16-18-42(32-97)78(121)135-72-39(3)128-84(70(118)65(72)113)141-91(10,15-2)25-17-19-41(31-96)77(120)133-55-30-95(87(122)140-86-76(64(112)59(107)48(34-99)131-86)139-83-71(119)74(137-82-69(117)62(110)58(106)47(33-98)129-82)73(40(4)127-83)136-81-67(115)60(108)49(35-100)130-81)44(28-88(55,5)6)43-20-21-52-92(11)26-23-54(89(7,8)51(92)22-27-93(52,12)94(43,13)29-53(95)103)134-80-68(116)63(111)61(109)50(132-80)38-126-85-75(57(105)46(102)37-125-85)138-79-66(114)56(104)45(101)36-124-79/h14-15,18-20,39-40,44-76,79-86,96-119,123H,1-2,16-17,21-38H2,3-13H3/b41-19-,42-18+/t39-,40+,44?,45-,46-,47-,48-,49-,50-,51?,52?,53?,54?,55?,56+,57+,58-,59-,60+,61-,62+,63+,64+,65-,66-,67-,68-,69-,70-,71-,72-,73+,74+,75-,76-,79+,80+,81+,82+,83+,84+,85+,86+,90?,91?,92?,93?,94?,95?/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(C)(CC/C=C(/CO)\C(=O)OC2CC3(C(CC2(C)C)C4=CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C=C)O)O)OC(=O)/C(=C/CCC(C)(C=C)O)/CO |
| Nring | 13.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients