6-[[(3S,4R,6aR,6bS,8R,8aR,14bR)-8a-[5-[5-acetyloxy-3-hydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-[5-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]methyl]-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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

C93H143N3O48 — CID 169041218

About 6-[[(3S,4R,6aR,6bS,8R,8aR,14bR)-8a-[5-[5-acetyloxy-3-hydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-[5-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]methyl]-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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

6-[[(3S,4R,6aR,6bS,8R,8aR,14bR)-8a-[5-[5-acetyloxy-3-hydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-[5-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]methyl]-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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid (PubChem CID 169041218) has the molecular formula C93H143N3O48 and a molecular weight of 2071.14 g/mol. Its IUPAC name is 6-[[(3S,4R,6aR,6bS,8R,8aR,14bR)-8a-[5-[5-acetyloxy-3-hydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-[5-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]methyl]-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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[(3S,4R,6aR,6bS,8R,8aR,14bR)-8a-[5-[5-acetyloxy-3-hydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-[5-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]methyl]-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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
• PubChem CID: 169041218
• Molecular Formula: C93H143N3O48
• Molecular Weight: 2071.14 g/mol
• Exact Mass: 2069.88
• IUPAC Name: 6-[[(3S,4R,6aR,6bS,8R,8aR,14bR)-8a-[5-[5-acetyloxy-3-hydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-[5-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]methyl]-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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
• SMILES: CC(=O)OC1C(C)OC(OC2C(C)OC(OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)CC[C@H](OC7OC(C(=O)O)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)[C@@](C)(/C=N/NC(=O)CCCCCN7C(=O)C=CC7=O)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)C(OC3OC(C)C(OC4OCC(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C(O)C3O)C2O)C(O)C1OC1OCC(O)C(O)C1O
• InChI: InChI=1S/C93H143N3O48/c1-34-68(136-80-66(121)71(42(102)32-128-80)138-82-61(116)56(111)54(109)43(28-97)133-82)58(113)63(118)81(129-34)142-75-64(119)69(137-84-67(122)73(70(36(3)130-84)132-37(4)99)140-79-60(115)53(108)41(101)31-127-79)35(2)131-85(75)144-87(125)93-24-23-88(5,6)26-39(93)38-15-16-46-89(7)21-20-48(90(8,45(89)19-22-91(46,9)92(38,10)27-47(93)103)33-94-95-49(104)14-12-11-13-25-96-50(105)17-18-51(96)106)135-86-76(143-83-62(117)57(112)55(110)44(29-98)134-83)72(65(120)74(141-86)77(123)124)139-78-59(114)52(107)40(100)30-126-78/h15,17-18,33-36,39-48,52-76,78-86,97-98,100-103,107-122H,11-14,16,19-32H2,1-10H3,(H,95,104)(H,123,124)/b94-33+/t34?,35?,36?,39?,40?,41?,42?,43?,44?,45?,46?,47-,48+,52?,53?,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,78?,79?,80?,81?,82?,83?,84?,85?,86?,89+,90+,91-,92-,93-/m1/s1
• InChIKey: GQYWORPSFKTPDT-OYEHYHHVSA-N
• XLogP: -8.71
• TPSA: 770.71 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 48
• Rotatable Bonds: 30
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2071.14
LogP ≤ 5	-8.71
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(3S,4R,6aR,6bS,8R,8aR,14bR)-8a-[5-[5-acetyloxy-3-hydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-[5-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]methyl]-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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid?

The IUPAC name of 6-[[(3S,4R,6aR,6bS,8R,8aR,14bR)-8a-[5-[5-acetyloxy-3-hydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-[5-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]methyl]-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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid (CID 169041218) is 6-[[(3S,4R,6aR,6bS,8R,8aR,14bR)-8a-[5-[5-acetyloxy-3-hydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-[5-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]methyl]-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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[[(3S,4R,6aR,6bS,8R,8aR,14bR)-8a-[5-[5-acetyloxy-3-hydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-[5-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]methyl]-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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[[(3S,4R,6aR,6bS,8R,8aR,14bR)-8a-[5-[5-acetyloxy-3-hydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-[5-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]methyl]-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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid is CC(=O)OC1C(C)OC(OC2C(C)OC(OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)CC[C@H](OC7OC(C(=O)O)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)[C@@](C)(/C=N/NC(=O)CCCCCN7C(=O)C=CC7=O)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)C(OC3OC(C)C(OC4OCC(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C(O)C3O)C2O)C(O)C1OC1OCC(O)C(O)C1O.

What is the InChIKey of 6-[[(3S,4R,6aR,6bS,8R,8aR,14bR)-8a-[5-[5-acetyloxy-3-hydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-[5-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]methyl]-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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid?

The InChIKey is GQYWORPSFKTPDT-OYEHYHHVSA-N. The full InChI is InChI=1S/C93H143N3O48/c1-34-68(136-80-66(121)71(42(102)32-128-80)138-82-61(116)56(111)54(109)43(28-97)133-82)58(113)63(118)81(129-34)142-75-64(119)69(137-84-67(122)73(70(36(3)130-84)132-37(4)99)140-79-60(115)53(108)41(101)31-127-79)35(2)131-85(75)144-87(125)93-24-23-88(5,6)26-39(93)38-15-16-46-89(7)21-20-48(90(8,45(89)19-22-91(46,9)92(38,10)27-47(93)103)33-94-95-49(104)14-12-11-13-25-96-50(105)17-18-51(96)106)135-86-76(143-83-62(117)57(112)55(110)44(29-98)134-83)72(65(120)74(141-86)77(123)124)139-78-59(114)52(107)40(100)30-126-78/h15,17-18,33-36,39-48,52-76,78-86,97-98,100-103,107-122H,11-14,16,19-32H2,1-10H3,(H,95,104)(H,123,124)/b94-33+/t34?,35?,36?,39?,40?,41?,42?,43?,44?,45?,46?,47-,48+,52?,53?,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,78?,79?,80?,81?,82?,83?,84?,85?,86?,89+,90+,91-,92-,93-/m1/s1.

What are the key properties of 6-[[(3S,4R,6aR,6bS,8R,8aR,14bR)-8a-[5-[5-acetyloxy-3-hydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-[5-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]methyl]-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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid?

6-[[(3S,4R,6aR,6bS,8R,8aR,14bR)-8a-[5-[5-acetyloxy-3-hydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-[5-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]methyl]-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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid has a molecular weight of 2071.14 g/mol, XLogP of -8.71, 30 rotatable bonds, 24 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3S,4R,6aR,6bS,8R,8aR,14bR)-8a-[5-[5-acetyloxy-3-hydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-[5-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]methyl]-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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid is sourced from PubChem (CID 169041218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).