(3R,4S,6R)-6-[[(3S,4R,4aR,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[[2-[(2R,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxyacetyl]amino]-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,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

C72H113NO37 — CID 58537655

About (3R,4S,6R)-6-[[(3S,4R,4aR,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[[2-[(2R,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxyacetyl]amino]-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,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

(3R,4S,6R)-6-[[(3S,4R,4aR,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[[2-[(2R,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxyacetyl]amino]-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,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 58537655) has the molecular formula C72H113NO37 and a molecular weight of 1584.67 g/mol. Its IUPAC name is (3R,4S,6R)-6-[[(3S,4R,4aR,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[[2-[(2R,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxyacetyl]amino]-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,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S,6R)-6-[[(3S,4R,4aR,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[[2-[(2R,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxyacetyl]amino]-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,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 58537655
• Molecular Formula: C72H113NO37
• Molecular Weight: 1584.67 g/mol
• Exact Mass: 1583.70
• IUPAC Name: (3R,4S,6R)-6-[[(3S,4R,4aR,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[[2-[(2R,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxyacetyl]amino]-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,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES: CC[C@H]1O[C@@H](OCC(=O)N[C@H]2C(CO)O[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5C6(C)CC[C@H](O[C@@H]7OC(C(=O)O)[C@H](O)[C@H](O[C@@H]8OC[C@H](O)[C@H](O)C8O)C7O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)[C@](C)(C=O)[C@@H]6CCC5(C)C3(C)CC4O)C(O[C@@H]3OC(C)[C@H](O[C@@H]4OC[C@H](O)C(O)C4O)C(O)C3O)C2O)C(O)C1O
• InChI: InChI=1S/C72H113NO37/c1-9-31-42(83)49(90)59(101-31)99-24-38(80)73-39-32(20-74)102-64(56(44(39)85)108-62-51(92)46(87)53(26(2)100-62)105-60-47(88)40(81)29(77)22-97-60)110-66(96)72-17-16-67(3,4)18-28(72)27-10-11-35-68(5)14-13-37(69(6,25-76)34(68)12-15-70(35,7)71(27,8)19-36(72)79)104-65-57(109-63-50(91)45(86)43(84)33(21-75)103-63)54(52(93)55(107-65)58(94)95)106-61-48(89)41(82)30(78)23-98-61/h10,25-26,28-37,39-57,59-65,74-75,77-79,81-93H,9,11-24H2,1-8H3,(H,73,80)(H,94,95)/t26?,28?,29-,30-,31+,32?,33?,34+,35?,36?,37-,39-,40?,41-,42?,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+/m0/s1
• InChIKey: ZTMPVWJLYDLTLW-SDHNVQCRSA-N
• XLogP: -6.84
• TPSA: 593.90 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 36
• Rotatable Bonds: 21
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1584.67
LogP ≤ 5	-6.84
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	36

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 (3R,4S,6R)-6-[[(3S,4R,4aR,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[[2-[(2R,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxyacetyl]amino]-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,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of (3R,4S,6R)-6-[[(3S,4R,4aR,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[[2-[(2R,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxyacetyl]amino]-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,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid (CID 58537655) is (3R,4S,6R)-6-[[(3S,4R,4aR,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[[2-[(2R,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxyacetyl]amino]-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,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for (3R,4S,6R)-6-[[(3S,4R,4aR,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[[2-[(2R,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxyacetyl]amino]-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,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for (3R,4S,6R)-6-[[(3S,4R,4aR,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[[2-[(2R,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxyacetyl]amino]-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,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid is CC[C@H]1O[C@@H](OCC(=O)N[C@H]2C(CO)O[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5C6(C)CC[C@H](O[C@@H]7OC(C(=O)O)[C@H](O)[C@H](O[C@@H]8OC[C@H](O)[C@H](O)C8O)C7O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)[C@](C)(C=O)[C@@H]6CCC5(C)C3(C)CC4O)C(O[C@@H]3OC(C)[C@H](O[C@@H]4OC[C@H](O)C(O)C4O)C(O)C3O)C2O)C(O)C1O.

What is the InChIKey of (3R,4S,6R)-6-[[(3S,4R,4aR,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[[2-[(2R,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxyacetyl]amino]-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,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The InChIKey is ZTMPVWJLYDLTLW-SDHNVQCRSA-N. The full InChI is InChI=1S/C72H113NO37/c1-9-31-42(83)49(90)59(101-31)99-24-38(80)73-39-32(20-74)102-64(56(44(39)85)108-62-51(92)46(87)53(26(2)100-62)105-60-47(88)40(81)29(77)22-97-60)110-66(96)72-17-16-67(3,4)18-28(72)27-10-11-35-68(5)14-13-37(69(6,25-76)34(68)12-15-70(35,7)71(27,8)19-36(72)79)104-65-57(109-63-50(91)45(86)43(84)33(21-75)103-63)54(52(93)55(107-65)58(94)95)106-61-48(89)41(82)30(78)23-98-61/h10,25-26,28-37,39-57,59-65,74-75,77-79,81-93H,9,11-24H2,1-8H3,(H,73,80)(H,94,95)/t26?,28?,29-,30-,31+,32?,33?,34+,35?,36?,37-,39-,40?,41-,42?,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+/m0/s1.

What are the key properties of (3R,4S,6R)-6-[[(3S,4R,4aR,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[[2-[(2R,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxyacetyl]amino]-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,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

(3R,4S,6R)-6-[[(3S,4R,4aR,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[[2-[(2R,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxyacetyl]amino]-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,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 1584.67 g/mol, XLogP of -6.84, 21 rotatable bonds, 20 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6R)-6-[[(3S,4R,4aR,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[[2-[(2R,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxyacetyl]amino]-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,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 58537655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).