[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-5-[3-hydroxy-5,6-dimethyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl] (4aR,5R,6aS,6bR,9R,10S,12aR)-9-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]methyl]-10-[6-formyloxy-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C92H143N3O46 — CID 170118001

About [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-5-[3-hydroxy-5,6-dimethyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl] (4aR,5R,6aS,6bR,9R,10S,12aR)-9-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]methyl]-10-[6-formyloxy-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

[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-5-[3-hydroxy-5,6-dimethyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl] (4aR,5R,6aS,6bR,9R,10S,12aR)-9-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]methyl]-10-[6-formyloxy-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 170118001) has the molecular formula C92H143N3O46 and a molecular weight of 2027.13 g/mol. Its IUPAC name is [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-5-[3-hydroxy-5,6-dimethyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl] (4aR,5R,6aS,6bR,9R,10S,12aR)-9-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]methyl]-10-[6-formyloxy-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: [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-5-[3-hydroxy-5,6-dimethyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl] (4aR,5R,6aS,6bR,9R,10S,12aR)-9-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]methyl]-10-[6-formyloxy-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 170118001
• Molecular Formula: C92H143N3O46
• Molecular Weight: 2027.13 g/mol
• Exact Mass: 2025.89
• IUPAC Name: [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-5-[3-hydroxy-5,6-dimethyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl] (4aR,5R,6aS,6bR,9R,10S,12aR)-9-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]methyl]-10-[6-formyloxy-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: CC1OC(OC2C(C)OC(OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)CC[C@H](OC7OC(OC=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)C(OC2OCC(O)C(O)C2O)C1C
• InChI: InChI=1S/C92H143N3O46/c1-35-36(2)127-83(66(119)69(35)133-76-60(113)53(106)41(99)30-123-76)135-71-38(4)129-84(74(65(71)118)138-80-64(117)59(112)70(37(3)128-80)134-78-67(120)72(43(101)32-125-78)136-81-62(115)57(110)55(108)44(28-96)130-81)141-86(122)92-24-23-87(5,6)26-40(92)39-15-16-47-88(7)21-20-49(89(8,46(88)19-22-90(47,9)91(39,10)27-48(92)102)33-93-94-50(103)14-12-11-13-25-95-51(104)17-18-52(95)105)132-85-75(139-82-63(116)58(111)56(109)45(29-97)131-82)73(68(121)79(140-85)126-34-98)137-77-61(114)54(107)42(100)31-124-77/h15,17-18,33-38,40-49,53-85,96-97,99-102,106-121H,11-14,16,19-32H2,1-10H3,(H,94,103)/b93-33+/t35?,36?,37?,38?,40?,41?,42?,43?,44?,45?,46?,47?,48-,49+,53?,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85?,88+,89+,90-,91-,92-/m1/s1
• InChIKey: GOTDEYVTQCPEIW-DBJLNKAJSA-N
• XLogP: -7.96
• TPSA: 733.41 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 47
• Rotatable Bonds: 30
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2027.13
LogP ≤ 5	-7.96
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 [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-5-[3-hydroxy-5,6-dimethyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl] (4aR,5R,6aS,6bR,9R,10S,12aR)-9-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]methyl]-10-[6-formyloxy-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of [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-5-[3-hydroxy-5,6-dimethyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl] (4aR,5R,6aS,6bR,9R,10S,12aR)-9-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]methyl]-10-[6-formyloxy-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 170118001) is [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-5-[3-hydroxy-5,6-dimethyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl] (4aR,5R,6aS,6bR,9R,10S,12aR)-9-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]methyl]-10-[6-formyloxy-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

What is the SMILES notation for [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-5-[3-hydroxy-5,6-dimethyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl] (4aR,5R,6aS,6bR,9R,10S,12aR)-9-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]methyl]-10-[6-formyloxy-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The canonical SMILES for [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-5-[3-hydroxy-5,6-dimethyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl] (4aR,5R,6aS,6bR,9R,10S,12aR)-9-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]methyl]-10-[6-formyloxy-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is CC1OC(OC2C(C)OC(OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)CC[C@H](OC7OC(OC=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)C(OC2OCC(O)C(O)C2O)C1C.

What is the InChIKey of [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-5-[3-hydroxy-5,6-dimethyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl] (4aR,5R,6aS,6bR,9R,10S,12aR)-9-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]methyl]-10-[6-formyloxy-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The InChIKey is GOTDEYVTQCPEIW-DBJLNKAJSA-N. The full InChI is InChI=1S/C92H143N3O46/c1-35-36(2)127-83(66(119)69(35)133-76-60(113)53(106)41(99)30-123-76)135-71-38(4)129-84(74(65(71)118)138-80-64(117)59(112)70(37(3)128-80)134-78-67(120)72(43(101)32-125-78)136-81-62(115)57(110)55(108)44(28-96)130-81)141-86(122)92-24-23-87(5,6)26-40(92)39-15-16-47-88(7)21-20-49(89(8,46(88)19-22-90(47,9)91(39,10)27-48(92)102)33-93-94-50(103)14-12-11-13-25-95-51(104)17-18-52(95)105)132-85-75(139-82-63(116)58(111)56(109)45(29-97)131-82)73(68(121)79(140-85)126-34-98)137-77-61(114)54(107)42(100)31-124-77/h15,17-18,33-38,40-49,53-85,96-97,99-102,106-121H,11-14,16,19-32H2,1-10H3,(H,94,103)/b93-33+/t35?,36?,37?,38?,40?,41?,42?,43?,44?,45?,46?,47?,48-,49+,53?,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85?,88+,89+,90-,91-,92-/m1/s1.

What are the key properties of [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-5-[3-hydroxy-5,6-dimethyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl] (4aR,5R,6aS,6bR,9R,10S,12aR)-9-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]methyl]-10-[6-formyloxy-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

[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-5-[3-hydroxy-5,6-dimethyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl] (4aR,5R,6aS,6bR,9R,10S,12aR)-9-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]methyl]-10-[6-formyloxy-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 2027.13 g/mol, XLogP of -7.96, 30 rotatable bonds, 23 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for [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-5-[3-hydroxy-5,6-dimethyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl] (4aR,5R,6aS,6bR,9R,10S,12aR)-9-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]methyl]-10-[6-formyloxy-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 170118001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).