(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aS,12aS,14bR)-4-formyl-8a-[(2S,3R,4S,5R,6R)-4-hydroxy-5-[(3S,5S,6S)-3-hydroxy-5-[(3S,5S,6S)-3-hydroxy-5-[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoyl]oxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid

C88H142O41 — CID 174178547

IUPAC(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aS,12aS,14bR)-4-formyl-8a-[(2S,3R,4S,5R,6R)-4-hydroxy-5-[(3S,5S,6S)-3-hydroxy-5-[(3S,5S,6S)-3-hydroxy-5-[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoyl]oxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
SMILESCC[C@H](C)[C@H](C[C@H](O)CC(=O)O[C@@H]1[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C)OC(=O)C[C@@H](O)C[C@H](O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O)[C@@H](C)CC
InChIInChI=1S/C88H142O41/c1-14-35(3)45(118-52(95)28-41(93)27-46(36(4)15-2)119-80-71(58(101)48(32-90)121-80)126-75-62(105)56(99)44(94)33-114-75)26-40(92)29-53(96)123-68-39(7)117-79(72(66(68)109)127-77-64(107)60(103)55(98)38(6)116-77)129-82(113)88-24-22-83(8,9)30-43(88)42-16-17-50-84(10)20-19-51(85(11,34-91)49(84)18-21-87(50,13)86(42,12)23-25-88)122-81-73(128-78-65(108)61(104)57(100)47(31-89)120-78)69(67(110)70(125-81)74(111)112)124-76-63(106)59(102)54(97)37(5)115-76/h16,34-41,43-51,54-73,75-81,89-90,92-94,97-110H,14-15,17-33H2,1-13H3,(H,111,112)/t35-,36-,37-,38-,39+,40-,41-,43-,44-,45-,46-,47+,48-,49?,50?,51-,54-,55-,56+,57-,58-,59+,60+,61-,62+,63+,64+,65+,66-,67-,68-,69-,70-,71+,72+,73+,75-,76-,77-,78-,79-,80+,81+,84-,85-,86+,87+,88-/m0/s1
InChIKeyURDTZRSAMAQTCL-SLRKLNNPSA-N
MW1856.06 g/mol
LogP-2.73
Rot. Bonds32

About (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aS,12aS,14bR)-4-formyl-8a-[(2S,3R,4S,5R,6R)-4-hydroxy-5-[(3S,5S,6S)-3-hydroxy-5-[(3S,5S,6S)-3-hydroxy-5-[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoyl]oxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aS,12aS,14bR)-4-formyl-8a-[(2S,3R,4S,5R,6R)-4-hydroxy-5-[(3S,5S,6S)-3-hydroxy-5-[(3S,5S,6S)-3-hydroxy-5-[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoyl]oxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 174178547) has the molecular formula C88H142O41 and a molecular weight of 1856.06 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aS,12aS,14bR)-4-formyl-8a-[(2S,3R,4S,5R,6R)-4-hydroxy-5-[(3S,5S,6S)-3-hydroxy-5-[(3S,5S,6S)-3-hydroxy-5-[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoyl]oxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aS,12aS,14bR)-4-formyl-8a-[(2S,3R,4S,5R,6R)-4-hydroxy-5-[(3S,5S,6S)-3-hydroxy-5-[(3S,5S,6S)-3-hydroxy-5-[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoyl]oxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
PubChem CID174178547
Molecular FormulaC88H142O41
Molecular Weight1856.06 g/mol
Exact Mass1854.90
IUPAC Name(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aS,12aS,14bR)-4-formyl-8a-[(2S,3R,4S,5R,6R)-4-hydroxy-5-[(3S,5S,6S)-3-hydroxy-5-[(3S,5S,6S)-3-hydroxy-5-[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoyl]oxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
SMILESCC[C@H](C)[C@H](C[C@H](O)CC(=O)O[C@@H]1[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C)OC(=O)C[C@@H](O)C[C@H](O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O)[C@@H](C)CC
InChIInChI=1S/C88H142O41/c1-14-35(3)45(118-52(95)28-41(93)27-46(36(4)15-2)119-80-71(58(101)48(32-90)121-80)126-75-62(105)56(99)44(94)33-114-75)26-40(92)29-53(96)123-68-39(7)117-79(72(66(68)109)127-77-64(107)60(103)55(98)38(6)116-77)129-82(113)88-24-22-83(8,9)30-43(88)42-16-17-50-84(10)20-19-51(85(11,34-91)49(84)18-21-87(50,13)86(42,12)23-25-88)122-81-73(128-78-65(108)61(104)57(100)47(31-89)120-78)69(67(110)70(125-81)74(111)112)124-76-63(106)59(102)54(97)37(5)115-76/h16,34-41,43-51,54-73,75-81,89-90,92-94,97-110H,14-15,17-33H2,1-13H3,(H,111,112)/t35-,36-,37-,38-,39+,40-,41-,43-,44-,45-,46-,47+,48-,49?,50?,51-,54-,55-,56+,57-,58-,59+,60+,61-,62+,63+,64+,65+,66-,67-,68-,69-,70-,71+,72+,73+,75-,76-,77-,78-,79-,80+,81+,84-,85-,86+,87+,88-/m0/s1
InChIKeyURDTZRSAMAQTCL-SLRKLNNPSA-N
XLogP-2.73
TPSA637.63 Ų
H-Bond Donors20
H-Bond Acceptors40
Rotatable Bonds32
Heavy Atoms129
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001856.06
LogP ≤ 5-2.73
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aS,12aS,14bR)-4-formyl-8a-[(2S,3R,4S,5R,6R)-4-hydroxy-5-[(3S,5S,6S)-3-hydroxy-5-[(3S,5S,6S)-3-hydroxy-5-[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoyl]oxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aS,12aS,14bR)-4-formyl-8a-[(2S,3R,4S,5R,6R)-4-hydroxy-5-[(3S,5S,6S)-3-hydroxy-5-[(3S,5S,6S)-3-hydroxy-5-[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoyl]oxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aS,12aS,14bR)-4-formyl-8a-[(2S,3R,4S,5R,6R)-4-hydroxy-5-[(3S,5S,6S)-3-hydroxy-5-[(3S,5S,6S)-3-hydroxy-5-[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoyl]oxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid (CID 174178547) is (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aS,12aS,14bR)-4-formyl-8a-[(2S,3R,4S,5R,6R)-4-hydroxy-5-[(3S,5S,6S)-3-hydroxy-5-[(3S,5S,6S)-3-hydroxy-5-[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoyl]oxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aS,12aS,14bR)-4-formyl-8a-[(2S,3R,4S,5R,6R)-4-hydroxy-5-[(3S,5S,6S)-3-hydroxy-5-[(3S,5S,6S)-3-hydroxy-5-[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoyl]oxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aS,12aS,14bR)-4-formyl-8a-[(2S,3R,4S,5R,6R)-4-hydroxy-5-[(3S,5S,6S)-3-hydroxy-5-[(3S,5S,6S)-3-hydroxy-5-[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoyl]oxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid is CC[C@H](C)[C@H](C[C@H](O)CC(=O)O[C@@H]1[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C)OC(=O)C[C@@H](O)C[C@H](O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O)[C@@H](C)CC.
What is the InChIKey of (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aS,12aS,14bR)-4-formyl-8a-[(2S,3R,4S,5R,6R)-4-hydroxy-5-[(3S,5S,6S)-3-hydroxy-5-[(3S,5S,6S)-3-hydroxy-5-[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoyl]oxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid?
The InChIKey is URDTZRSAMAQTCL-SLRKLNNPSA-N. The full InChI is InChI=1S/C88H142O41/c1-14-35(3)45(118-52(95)28-41(93)27-46(36(4)15-2)119-80-71(58(101)48(32-90)121-80)126-75-62(105)56(99)44(94)33-114-75)26-40(92)29-53(96)123-68-39(7)117-79(72(66(68)109)127-77-64(107)60(103)55(98)38(6)116-77)129-82(113)88-24-22-83(8,9)30-43(88)42-16-17-50-84(10)20-19-51(85(11,34-91)49(84)18-21-87(50,13)86(42,12)23-25-88)122-81-73(128-78-65(108)61(104)57(100)47(31-89)120-78)69(67(110)70(125-81)74(111)112)124-76-63(106)59(102)54(97)37(5)115-76/h16,34-41,43-51,54-73,75-81,89-90,92-94,97-110H,14-15,17-33H2,1-13H3,(H,111,112)/t35-,36-,37-,38-,39+,40-,41-,43-,44-,45-,46-,47+,48-,49?,50?,51-,54-,55-,56+,57-,58-,59+,60+,61-,62+,63+,64+,65+,66-,67-,68-,69-,70-,71+,72+,73+,75-,76-,77-,78-,79-,80+,81+,84-,85-,86+,87+,88-/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aS,12aS,14bR)-4-formyl-8a-[(2S,3R,4S,5R,6R)-4-hydroxy-5-[(3S,5S,6S)-3-hydroxy-5-[(3S,5S,6S)-3-hydroxy-5-[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoyl]oxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aS,12aS,14bR)-4-formyl-8a-[(2S,3R,4S,5R,6R)-4-hydroxy-5-[(3S,5S,6S)-3-hydroxy-5-[(3S,5S,6S)-3-hydroxy-5-[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoyl]oxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 1856.06 g/mol, XLogP of -2.73, 32 rotatable bonds, 20 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aS,12aS,14bR)-4-formyl-8a-[(2S,3R,4S,5R,6R)-4-hydroxy-5-[(3S,5S,6S)-3-hydroxy-5-[(3S,5S,6S)-3-hydroxy-5-[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoyl]oxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 174178547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).