(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[(2S,3R,4S,5R,6S)-5-[12-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxydodecanoylamino]-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

C76H123NO34 — CID 44603443

About (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[(2S,3R,4S,5R,6S)-5-[12-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxydodecanoylamino]-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[(2S,3R,4S,5R,6S)-5-[12-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxydodecanoylamino]-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 44603443) has the molecular formula C76H123NO34 and a molecular weight of 1594.79 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[(2S,3R,4S,5R,6S)-5-[12-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxydodecanoylamino]-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[(2S,3R,4S,5R,6S)-5-[12-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxydodecanoylamino]-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 44603443
• Molecular Formula: C76H123NO34
• Molecular Weight: 1594.79 g/mol
• Exact Mass: 1593.79
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[(2S,3R,4S,5R,6S)-5-[12-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxydodecanoylamino]-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@](C)(C=O)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@H](CO)[C@H](NC(=O)CCCCCCCCCCCO[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C76H123NO34/c1-34-47(85)52(90)56(94)66(102-34)109-61-51(89)46(77-45(84)17-15-13-11-9-8-10-12-14-16-26-100-64-55(93)50(88)40(31-80)104-64)38(29-78)103-68(61)111-70(99)76-25-24-71(2,3)27-36(76)35-18-19-42-72(4)22-21-44(73(5,33-81)41(72)20-23-74(42,6)75(35,7)28-43(76)83)106-69-62(110-67-57(95)53(91)49(87)39(30-79)105-67)59(58(96)60(108-69)63(97)98)107-65-54(92)48(86)37(82)32-101-65/h18,33-34,36-44,46-62,64-69,78-80,82-83,85-96H,8-17,19-32H2,1-7H3,(H,77,84)(H,97,98)/t34-,36?,37+,38+,39+,40-,41?,42?,43+,44-,46-,47-,48-,49-,50-,51-,52+,53-,54+,55+,56+,57+,58-,59-,60-,61+,62+,64+,65-,66-,67+,68-,69+,72-,73-,74+,75+,76+/m0/s1
• InChIKey: MYQOLTSZRSIHMY-TVHHVWFBSA-N
• XLogP: -2.82
• TPSA: 555.21 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 33
• Rotatable Bonds: 29
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1594.79
LogP ≤ 5	-2.82
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	33

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 (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[(2S,3R,4S,5R,6S)-5-[12-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxydodecanoylamino]-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[(2S,3R,4S,5R,6S)-5-[12-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxydodecanoylamino]-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid (CID 44603443) is (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[(2S,3R,4S,5R,6S)-5-[12-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxydodecanoylamino]-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[(2S,3R,4S,5R,6S)-5-[12-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxydodecanoylamino]-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[(2S,3R,4S,5R,6S)-5-[12-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxydodecanoylamino]-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid is C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@](C)(C=O)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@H](CO)[C@H](NC(=O)CCCCCCCCCCCO[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[(2S,3R,4S,5R,6S)-5-[12-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxydodecanoylamino]-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The InChIKey is MYQOLTSZRSIHMY-TVHHVWFBSA-N. The full InChI is InChI=1S/C76H123NO34/c1-34-47(85)52(90)56(94)66(102-34)109-61-51(89)46(77-45(84)17-15-13-11-9-8-10-12-14-16-26-100-64-55(93)50(88)40(31-80)104-64)38(29-78)103-68(61)111-70(99)76-25-24-71(2,3)27-36(76)35-18-19-42-72(4)22-21-44(73(5,33-81)41(72)20-23-74(42,6)75(35,7)28-43(76)83)106-69-62(110-67-57(95)53(91)49(87)39(30-79)105-67)59(58(96)60(108-69)63(97)98)107-65-54(92)48(86)37(82)32-101-65/h18,33-34,36-44,46-62,64-69,78-80,82-83,85-96H,8-17,19-32H2,1-7H3,(H,77,84)(H,97,98)/t34-,36?,37+,38+,39+,40-,41?,42?,43+,44-,46-,47-,48-,49-,50-,51-,52+,53-,54+,55+,56+,57+,58-,59-,60-,61+,62+,64+,65-,66-,67+,68-,69+,72-,73-,74+,75+,76+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[(2S,3R,4S,5R,6S)-5-[12-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxydodecanoylamino]-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[(2S,3R,4S,5R,6S)-5-[12-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxydodecanoylamino]-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 1594.79 g/mol, XLogP of -2.82, 29 rotatable bonds, 19 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[(2S,3R,4S,5R,6S)-5-[12-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxydodecanoylamino]-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 44603443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).