(4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-5-[(2-carboxyacetyl)amino]-3-[(2S,5R)-5-[(2S,5S)-4-[(2R,4S)-4-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)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]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

C73H113NO37 — CID 58537605

About (4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-5-[(2-carboxyacetyl)amino]-3-[(2S,5R)-5-[(2S,5S)-4-[(2R,4S)-4-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)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]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

(4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-5-[(2-carboxyacetyl)amino]-3-[(2S,5R)-5-[(2S,5S)-4-[(2R,4S)-4-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)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]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 58537605) has the molecular formula C73H113NO37 and a molecular weight of 1596.68 g/mol. Its IUPAC name is (4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-5-[(2-carboxyacetyl)amino]-3-[(2S,5R)-5-[(2S,5S)-4-[(2R,4S)-4-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)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]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-5-[(2-carboxyacetyl)amino]-3-[(2S,5R)-5-[(2S,5S)-4-[(2R,4S)-4-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)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]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 58537605
• Molecular Formula: C73H113NO37
• Molecular Weight: 1596.68 g/mol
• Exact Mass: 1595.70
• IUPAC Name: (4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-5-[(2-carboxyacetyl)amino]-3-[(2S,5R)-5-[(2S,5S)-4-[(2R,4S)-4-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)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]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES: CC[C@]1(O)CO[C@H](OC2C(O)[C@H](O[C@H]3C(C)O[C@@H](OC4C(O)[C@@H](NC(=O)CC(=O)O)C(CO)O[C@H]4OC(=O)[C@]45CCC(C)(C)CC4C4=CCC6C7(C)CC[C@H](O[C@@H]8OC(C(=O)O)C[C@H](O[C@@H]9OC[C@H](O)[C@H](O)C9O)C8O[C@@H]8OC(CO)[C@H](O)[C@H](O)C8O)[C@](C)(C=O)[C@@H]7CC[C@]6(C)[C@]4(C)CC5O)C(O)C3O)OC[C@@H]2O)C1O
• InChI: InChI=1S/C73H113NO37/c1-9-72(97)27-100-65(57(72)93)108-54-32(79)25-99-60(52(54)92)107-53-28(2)101-61(51(91)48(53)88)110-56-46(86)43(74-41(81)19-42(82)83)35(22-75)104-64(56)111-66(96)73-17-16-67(3,4)20-30(73)29-10-11-38-68(5)14-13-40(69(6,26-77)37(68)12-15-70(38,7)71(29,8)21-39(73)80)106-63-55(109-62-50(90)47(87)45(85)36(23-76)105-62)33(18-34(103-63)58(94)95)102-59-49(89)44(84)31(78)24-98-59/h10,26,28,30-40,43-57,59-65,75-76,78-80,84-93,97H,9,11-25,27H2,1-8H3,(H,74,81)(H,82,83)(H,94,95)/t28?,30?,31-,32-,33-,34?,35?,36?,37+,38?,39?,40-,43-,44-,45-,46?,47-,48?,49?,50?,51?,52?,53-,54?,55?,56?,57?,59-,60-,61-,62-,63-,64-,65+,68?,69+,70-,71+,72-,73+/m0/s1
• InChIKey: ABPXYRAYNCSUNR-QJICVWHBSA-N
• XLogP: -5.33
• TPSA: 590.74 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 35
• Rotatable Bonds: 22
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1596.68
LogP ≤ 5	-5.33
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 (4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-5-[(2-carboxyacetyl)amino]-3-[(2S,5R)-5-[(2S,5S)-4-[(2R,4S)-4-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)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]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of (4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-5-[(2-carboxyacetyl)amino]-3-[(2S,5R)-5-[(2S,5S)-4-[(2R,4S)-4-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)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]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid (CID 58537605) is (4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-5-[(2-carboxyacetyl)amino]-3-[(2S,5R)-5-[(2S,5S)-4-[(2R,4S)-4-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)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]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for (4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-5-[(2-carboxyacetyl)amino]-3-[(2S,5R)-5-[(2S,5S)-4-[(2R,4S)-4-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)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]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for (4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-5-[(2-carboxyacetyl)amino]-3-[(2S,5R)-5-[(2S,5S)-4-[(2R,4S)-4-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)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]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid is CC[C@]1(O)CO[C@H](OC2C(O)[C@H](O[C@H]3C(C)O[C@@H](OC4C(O)[C@@H](NC(=O)CC(=O)O)C(CO)O[C@H]4OC(=O)[C@]45CCC(C)(C)CC4C4=CCC6C7(C)CC[C@H](O[C@@H]8OC(C(=O)O)C[C@H](O[C@@H]9OC[C@H](O)[C@H](O)C9O)C8O[C@@H]8OC(CO)[C@H](O)[C@H](O)C8O)[C@](C)(C=O)[C@@H]7CC[C@]6(C)[C@]4(C)CC5O)C(O)C3O)OC[C@@H]2O)C1O.

What is the InChIKey of (4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-5-[(2-carboxyacetyl)amino]-3-[(2S,5R)-5-[(2S,5S)-4-[(2R,4S)-4-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)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]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The InChIKey is ABPXYRAYNCSUNR-QJICVWHBSA-N. The full InChI is InChI=1S/C73H113NO37/c1-9-72(97)27-100-65(57(72)93)108-54-32(79)25-99-60(52(54)92)107-53-28(2)101-61(51(91)48(53)88)110-56-46(86)43(74-41(81)19-42(82)83)35(22-75)104-64(56)111-66(96)73-17-16-67(3,4)20-30(73)29-10-11-38-68(5)14-13-40(69(6,26-77)37(68)12-15-70(38,7)71(29,8)21-39(73)80)106-63-55(109-62-50(90)47(87)45(85)36(23-76)105-62)33(18-34(103-63)58(94)95)102-59-49(89)44(84)31(78)24-98-59/h10,26,28,30-40,43-57,59-65,75-76,78-80,84-93,97H,9,11-25,27H2,1-8H3,(H,74,81)(H,82,83)(H,94,95)/t28?,30?,31-,32-,33-,34?,35?,36?,37+,38?,39?,40-,43-,44-,45-,46?,47-,48?,49?,50?,51?,52?,53-,54?,55?,56?,57?,59-,60-,61-,62-,63-,64-,65+,68?,69+,70-,71+,72-,73+/m0/s1.

What are the key properties of (4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-5-[(2-carboxyacetyl)amino]-3-[(2S,5R)-5-[(2S,5S)-4-[(2R,4S)-4-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)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]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

(4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-5-[(2-carboxyacetyl)amino]-3-[(2S,5R)-5-[(2S,5S)-4-[(2R,4S)-4-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)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]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 1596.68 g/mol, XLogP of -5.33, 22 rotatable bonds, 19 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-5-[(2-carboxyacetyl)amino]-3-[(2S,5R)-5-[(2S,5S)-4-[(2R,4S)-4-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)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]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 58537605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).