[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-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] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-[(6S)-6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxy-2,6-dimethyloct-7-enoyl]oxy-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-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: 155519928
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| Compound Synonyms | CHEMBL4448517 |
|---|---|
| Topological Polar Surface Area | 683.0 |
| Hydrogen Bond Donor Count | 23.0 |
| Heavy Atom Count | 139.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 4200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 49.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-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] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-[(6S)-6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxy-2,6-dimethyloct-7-enoyl]oxy-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-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 | -1.7 |
| Molecular Formula | C95H152O44 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HQJDTNQUMAVTSG-BECFAGSESA-N |
| Fcsp3 | 0.8842105263157894 |
| Logs | -2.771 |
| Rotatable Bond Count | 36.0 |
| Logd | 1.208 |
| Compound Name | [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-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] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-[(6S)-6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxy-2,6-dimethyloct-7-enoyl]oxy-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-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 | 1997.97 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1996.97 |
| Hydrogen Bond Acceptor Count | 44.0 |
| Molecular Weight | 1998.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 50.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.788245400000008 |
| Inchi | InChI=1S/C95H152O44/c1-16-90(11,121)26-18-20-40(4)78(119)133-72-41(5)126-84(70(116)65(72)111)139-91(12,17-2)27-19-21-39(3)77(118)131-55-32-95(87(120)138-86-76(64(110)59(105)48(34-97)129-86)137-83-71(117)74(135-82-69(115)62(108)58(104)47(33-96)127-82)73(42(6)125-83)134-81-67(113)60(106)49(35-98)128-81)44(30-88(55,7)8)43-22-23-52-92(13)28-25-54(89(9,10)51(92)24-29-93(52,14)94(43,15)31-53(95)101)132-80-68(114)63(109)61(107)50(130-80)38-124-85-75(57(103)46(100)37-123-85)136-79-66(112)56(102)45(99)36-122-79/h16-17,20,22,39,41-42,44-76,79-86,96-117,121H,1-2,18-19,21,23-38H2,3-15H3/b40-20+/t39?,41-,42+,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)O[C@@](C)(CCCC(C)C(=O)O[C@H]2C[C@@]3([C@@H](C[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(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)[C@@H]3CC2(C)C)C)O)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/CC[C@@](C)(C=C)O)/C |
| Nring | 13.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Procera (Plant) Rel Props:Source_db:cmaup_ingredients