(3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]oxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

C71H113NO36 — CID 89368806

About (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]oxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

(3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]oxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 89368806) has the molecular formula C71H113NO36 and a molecular weight of 1556.66 g/mol. Its IUPAC name is (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]oxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]oxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 89368806
• Molecular Formula: C71H113NO36
• Molecular Weight: 1556.66 g/mol
• Exact Mass: 1555.70
• IUPAC Name: (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]oxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES: COCCOCCOCC(=O)N[C@H]1C(CO)O[C@@H](OC(=O)[C@]23CCC(C)(C)CC2C2=CCC4C5(C)CC[C@H](O[C@@H]6OC(C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)C7O)C6O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@](C)(C=O)[C@@H]5CC[C@]4(C)[C@]2(C)CC3O)C(O[C@@H]2OC(C)[C@H](O[C@@H]3OC[C@@H](O)C(O)C3O)C(O)C2O)C1O
• InChI: InChI=1S/C71H113NO36/c1-29-53(103-59-48(86)42(80)32(76)25-97-59)47(85)51(89)61(99-29)106-56-45(83)41(72-40(79)27-96-20-19-95-18-17-94-8)34(23-73)100-63(56)108-65(93)71-16-15-66(2,3)21-31(71)30-9-10-37-67(4)13-12-39(68(5,28-75)36(67)11-14-69(37,6)70(30,7)22-38(71)78)102-64-57(107-62-50(88)46(84)44(82)35(24-74)101-62)54(52(90)55(105-64)58(91)92)104-60-49(87)43(81)33(77)26-98-60/h9,28-29,31-39,41-57,59-64,73-74,76-78,80-90H,10-27H2,1-8H3,(H,72,79)(H,91,92)/t29?,31?,32-,33-,34?,35?,36-,37?,38?,39+,41+,42?,43+,44+,45?,46+,47?,48?,49?,50?,51?,52+,53+,54+,55?,56?,57?,59+,60+,61+,62+,63+,64-,67?,68-,69+,70-,71-/m1/s1
• InChIKey: IWBFHKUSDSTEHE-RZLXZZTGSA-N
• XLogP: -6.04
• TPSA: 562.67 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 35
• Rotatable Bonds: 25
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1556.66
LogP ≤ 5	-6.04
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]oxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]oxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid (CID 89368806) is (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]oxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]oxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]oxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid is COCCOCCOCC(=O)N[C@H]1C(CO)O[C@@H](OC(=O)[C@]23CCC(C)(C)CC2C2=CCC4C5(C)CC[C@H](O[C@@H]6OC(C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)C7O)C6O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@](C)(C=O)[C@@H]5CC[C@]4(C)[C@]2(C)CC3O)C(O[C@@H]2OC(C)[C@H](O[C@@H]3OC[C@@H](O)C(O)C3O)C(O)C2O)C1O.

What is the InChIKey of (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]oxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The InChIKey is IWBFHKUSDSTEHE-RZLXZZTGSA-N. The full InChI is InChI=1S/C71H113NO36/c1-29-53(103-59-48(86)42(80)32(76)25-97-59)47(85)51(89)61(99-29)106-56-45(83)41(72-40(79)27-96-20-19-95-18-17-94-8)34(23-73)100-63(56)108-65(93)71-16-15-66(2,3)21-31(71)30-9-10-37-67(4)13-12-39(68(5,28-75)36(67)11-14-69(37,6)70(30,7)22-38(71)78)102-64-57(107-62-50(88)46(84)44(82)35(24-74)101-62)54(52(90)55(105-64)58(91)92)104-60-49(87)43(81)33(77)26-98-60/h9,28-29,31-39,41-57,59-64,73-74,76-78,80-90H,10-27H2,1-8H3,(H,72,79)(H,91,92)/t29?,31?,32-,33-,34?,35?,36-,37?,38?,39+,41+,42?,43+,44+,45?,46+,47?,48?,49?,50?,51?,52+,53+,54+,55?,56?,57?,59+,60+,61+,62+,63+,64-,67?,68-,69+,70-,71-/m1/s1.

What are the key properties of (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]oxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

(3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]oxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 1556.66 g/mol, XLogP of -6.04, 25 rotatable bonds, 18 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]oxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 89368806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).