(3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-5-[[2-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyacetyl]amino]-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)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

C71H111NO38 — CID 89014457

About (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-5-[[2-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyacetyl]amino]-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)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)-5-[[2-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyacetyl]amino]-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)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 89014457) has the molecular formula C71H111NO38 and a molecular weight of 1586.64 g/mol. Its IUPAC name is (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-5-[[2-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyacetyl]amino]-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)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)-5-[[2-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyacetyl]amino]-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)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: 89014457
• Molecular Formula: C71H111NO38
• Molecular Weight: 1586.64 g/mol
• Exact Mass: 1585.68
• IUPAC Name: (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-5-[[2-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyacetyl]amino]-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)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: CC1O[C@@H](OC2C(O)[C@@H](NC(=O)CO[C@@H]3O[C@@H](CO)C(O)C3O)C(CO)O[C@H]2OC(=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(O)[C@H]1O[C@@H]1OC[C@@H](O)C(O)C1O
• InChI: InChI=1S/C71H111NO38/c1-25-52(105-59-46(88)39(81)28(77)21-97-59)45(87)50(92)61(100-25)108-55-43(85)38(72-37(80)23-99-58-48(90)42(84)32(20-75)102-58)30(18-73)101-63(55)110-65(96)71-15-14-66(2,3)16-27(71)26-8-9-34-67(4)12-11-36(68(5,24-76)33(67)10-13-69(34,6)70(26,7)17-35(71)79)104-64-56(109-62-49(91)44(86)41(83)31(19-74)103-62)53(51(93)54(107-64)57(94)95)106-60-47(89)40(82)29(78)22-98-60/h8,24-25,27-36,38-56,58-64,73-75,77-79,81-93H,9-23H2,1-7H3,(H,72,80)(H,94,95)/t25?,27?,28-,29-,30?,31?,32+,33-,34?,35?,36+,38+,39?,40+,41+,42?,43?,44+,45?,46?,47?,48?,49?,50?,51+,52+,53+,54?,55?,56?,58-,59+,60+,61+,62+,63+,64-,67?,68-,69+,70-,71-/m1/s1
• InChIKey: WNOJSLDTJLWPQR-IJPVJFQPSA-N
• XLogP: -8.26
• TPSA: 614.13 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 37
• Rotatable Bonds: 21
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1586.64
LogP ≤ 5	-8.26
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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)-5-[[2-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyacetyl]amino]-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)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)-5-[[2-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyacetyl]amino]-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)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 89014457) is (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-5-[[2-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyacetyl]amino]-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)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)-5-[[2-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyacetyl]amino]-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)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)-5-[[2-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyacetyl]amino]-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)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 CC1O[C@@H](OC2C(O)[C@@H](NC(=O)CO[C@@H]3O[C@@H](CO)C(O)C3O)C(CO)O[C@H]2OC(=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(O)[C@H]1O[C@@H]1OC[C@@H](O)C(O)C1O.

What is the InChIKey of (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-5-[[2-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyacetyl]amino]-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)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 WNOJSLDTJLWPQR-IJPVJFQPSA-N. The full InChI is InChI=1S/C71H111NO38/c1-25-52(105-59-46(88)39(81)28(77)21-97-59)45(87)50(92)61(100-25)108-55-43(85)38(72-37(80)23-99-58-48(90)42(84)32(20-75)102-58)30(18-73)101-63(55)110-65(96)71-15-14-66(2,3)16-27(71)26-8-9-34-67(4)12-11-36(68(5,24-76)33(67)10-13-69(34,6)70(26,7)17-35(71)79)104-64-56(109-62-49(91)44(86)41(83)31(19-74)103-62)53(51(93)54(107-64)57(94)95)106-60-47(89)40(82)29(78)22-98-60/h8,24-25,27-36,38-56,58-64,73-75,77-79,81-93H,9-23H2,1-7H3,(H,72,80)(H,94,95)/t25?,27?,28-,29-,30?,31?,32+,33-,34?,35?,36+,38+,39?,40+,41+,42?,43?,44+,45?,46?,47?,48?,49?,50?,51+,52+,53+,54?,55?,56?,58-,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)-5-[[2-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyacetyl]amino]-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)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)-5-[[2-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyacetyl]amino]-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)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 1586.64 g/mol, XLogP of -8.26, 21 rotatable bonds, 21 hydrogen bond donors, and 37 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)-5-[[2-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyacetyl]amino]-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)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 89014457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).