6-[[(3S,4R,6aR,6bS,8R,8aR,14bR)-8a-[3-[5-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(3S,5S,6S)-5-[(3S,5S,6S)-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoyl]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

C102H161N3O48 — CID 170377924

About 6-[[(3S,4R,6aR,6bS,8R,8aR,14bR)-8a-[3-[5-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(3S,5S,6S)-5-[(3S,5S,6S)-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoyl]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-[3-[5-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(3S,5S,6S)-5-[(3S,5S,6S)-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoyl]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 170377924) has the molecular formula C102H161N3O48 and a molecular weight of 2197.38 g/mol. Its IUPAC name is 6-[[(3S,4R,6aR,6bS,8R,8aR,14bR)-8a-[3-[5-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(3S,5S,6S)-5-[(3S,5S,6S)-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoyl]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-[3-[5-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(3S,5S,6S)-5-[(3S,5S,6S)-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoyl]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: 170377924
• Molecular Formula: C102H161N3O48
• Molecular Weight: 2197.38 g/mol
• Exact Mass: 2196.02
• IUPAC Name: 6-[[(3S,4R,6aR,6bS,8R,8aR,14bR)-8a-[3-[5-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(3S,5S,6S)-5-[(3S,5S,6S)-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoyl]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[C@H](C)[C@H](C[C@H](O)CC(=O)OC1C(C)OC(OC(=O)[C@]23CCC(C)(C)CC2C2=CCC4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)[C@@](C)(/C=N/NC(=O)CCCCCN6C(=O)C=CC6=O)C5CC[C@@]4(C)[C@]2(C)C[C@H]3O)C(OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)(CO)C4O)C3O)C(O)C2O)C1O)OC(=O)C[C@@H](O)C[C@H](OC1OC(CO)C(O)C1O)[C@@H](C)CC
• InChI: InChI=1S/C102H161N3O48/c1-13-43(3)53(141-64(117)32-48(110)31-54(44(4)14-2)142-90-72(125)68(121)56(37-107)143-90)30-47(109)33-65(118)146-79-46(6)140-92(83(75(79)128)151-89-74(127)70(123)78(45(5)139-89)147-88-77(130)80(52(112)39-137-88)148-94-85(131)101(135,41-108)42-138-94)153-95(134)102-28-27-96(7,8)34-50(102)49-19-20-58-97(9)25-24-60(98(10,57(97)23-26-99(58,11)100(49,12)35-59(102)113)40-103-104-61(114)18-16-15-17-29-105-62(115)21-22-63(105)116)145-93-84(152-91-73(126)69(122)67(120)55(36-106)144-91)81(76(129)82(150-93)86(132)133)149-87-71(124)66(119)51(111)38-136-87/h19,21-22,40,43-48,50-60,66-85,87-94,106-113,119-131,135H,13-18,20,23-39,41-42H2,1-12H3,(H,104,114)(H,132,133)/b103-40+/t43-,44-,45?,46?,47-,48-,50?,51?,52?,53-,54-,55?,56?,57?,58?,59+,60-,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85?,87?,88?,89?,90?,91?,92?,93?,94?,97-,98-,99+,100+,101?,102+/m0/s1
• InChIKey: CQZSPTIZFXZAAB-ZPUYNVBHSA-N
• XLogP: -5.30
• TPSA: 778.55 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 48
• Rotatable Bonds: 42
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2197.38
LogP ≤ 5	-5.30
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(3S,4R,6aR,6bS,8R,8aR,14bR)-8a-[3-[5-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(3S,5S,6S)-5-[(3S,5S,6S)-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoyl]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-[3-[5-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(3S,5S,6S)-5-[(3S,5S,6S)-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoyl]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 170377924) is 6-[[(3S,4R,6aR,6bS,8R,8aR,14bR)-8a-[3-[5-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(3S,5S,6S)-5-[(3S,5S,6S)-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoyl]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-[3-[5-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(3S,5S,6S)-5-[(3S,5S,6S)-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoyl]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-[3-[5-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(3S,5S,6S)-5-[(3S,5S,6S)-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoyl]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[C@H](C)[C@H](C[C@H](O)CC(=O)OC1C(C)OC(OC(=O)[C@]23CCC(C)(C)CC2C2=CCC4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)[C@@](C)(/C=N/NC(=O)CCCCCN6C(=O)C=CC6=O)C5CC[C@@]4(C)[C@]2(C)C[C@H]3O)C(OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)(CO)C4O)C3O)C(O)C2O)C1O)OC(=O)C[C@@H](O)C[C@H](OC1OC(CO)C(O)C1O)[C@@H](C)CC.

What is the InChIKey of 6-[[(3S,4R,6aR,6bS,8R,8aR,14bR)-8a-[3-[5-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(3S,5S,6S)-5-[(3S,5S,6S)-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoyl]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 CQZSPTIZFXZAAB-ZPUYNVBHSA-N. The full InChI is InChI=1S/C102H161N3O48/c1-13-43(3)53(141-64(117)32-48(110)31-54(44(4)14-2)142-90-72(125)68(121)56(37-107)143-90)30-47(109)33-65(118)146-79-46(6)140-92(83(75(79)128)151-89-74(127)70(123)78(45(5)139-89)147-88-77(130)80(52(112)39-137-88)148-94-85(131)101(135,41-108)42-138-94)153-95(134)102-28-27-96(7,8)34-50(102)49-19-20-58-97(9)25-24-60(98(10,57(97)23-26-99(58,11)100(49,12)35-59(102)113)40-103-104-61(114)18-16-15-17-29-105-62(115)21-22-63(105)116)145-93-84(152-91-73(126)69(122)67(120)55(36-106)144-91)81(76(129)82(150-93)86(132)133)149-87-71(124)66(119)51(111)38-136-87/h19,21-22,40,43-48,50-60,66-85,87-94,106-113,119-131,135H,13-18,20,23-39,41-42H2,1-12H3,(H,104,114)(H,132,133)/b103-40+/t43-,44-,45?,46?,47-,48-,50?,51?,52?,53-,54-,55?,56?,57?,58?,59+,60-,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85?,87?,88?,89?,90?,91?,92?,93?,94?,97-,98-,99+,100+,101?,102+/m0/s1.

What are the key properties of 6-[[(3S,4R,6aR,6bS,8R,8aR,14bR)-8a-[3-[5-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(3S,5S,6S)-5-[(3S,5S,6S)-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoyl]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-[3-[5-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(3S,5S,6S)-5-[(3S,5S,6S)-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoyl]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 2197.38 g/mol, XLogP of -5.30, 42 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-[3-[5-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(3S,5S,6S)-5-[(3S,5S,6S)-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoyl]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 170377924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).