[3-[5-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3,6-dimethyloxan-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] (4R,5R,6aS,6bR,9R,10S,12aR)-9-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexylhydrazinylidene]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-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate

C93H147N3O44 — CID 170199340

About [3-[5-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3,6-dimethyloxan-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] (4R,5R,6aS,6bR,9R,10S,12aR)-9-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexylhydrazinylidene]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-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate

[3-[5-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3,6-dimethyloxan-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] (4R,5R,6aS,6bR,9R,10S,12aR)-9-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexylhydrazinylidene]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-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate (PubChem CID 170199340) has the molecular formula C93H147N3O44 and a molecular weight of 2011.18 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-4-hydroxy-3,6-dimethyloxan-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] (4R,5R,6aS,6bR,9R,10S,12aR)-9-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexylhydrazinylidene]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-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate.

Molecular Properties

• Compound Name: [3-[5-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3,6-dimethyloxan-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] (4R,5R,6aS,6bR,9R,10S,12aR)-9-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexylhydrazinylidene]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-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate
• PubChem CID: 170199340
• Molecular Formula: C93H147N3O44
• Molecular Weight: 2011.18 g/mol
• Exact Mass: 2009.94
• IUPAC Name: [3-[5-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3,6-dimethyloxan-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] (4R,5R,6aS,6bR,9R,10S,12aR)-9-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexylhydrazinylidene]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-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate
• SMILES: CC1OC(OC2C(C)OC(OC(=O)C3CC(C)(C)CC4C5=CCC6[C@@]7(C)CC[C@H](OC8OC(OC=O)C(O)C(OC9OCC(O)C(O)C9O)C8OC8OC(CO)C(O)C(O)C8O)[C@@](C)(/C=N/NCCCCCCN8C(=O)C=CC8=O)C7CC[C@@]6(C)[C@]5(C)C[C@@H](O)C34)C(OC3OC(C)C(OC4OCC(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C(O)C3C)C2O)C(O)C(OC2OCC(O)C(O)C2O)C1C
• InChI: InChI=1S/C93H147N3O44/c1-36-38(3)126-86(68(118)71(36)132-80-63(113)57(107)45(101)31-122-80)134-73-40(5)128-87(76(67(73)117)137-79-37(2)56(106)72(39(4)127-79)133-82-69(119)74(47(103)33-124-82)135-84-65(115)61(111)59(109)48(29-97)129-84)139-78(121)42-27-89(6,7)26-41-43-16-17-51-90(8)22-21-52(91(9,50(90)20-23-92(51,10)93(43,11)28-44(100)55(41)42)34-95-94-24-14-12-13-15-25-96-53(104)18-19-54(96)105)131-88-77(138-85-66(116)62(112)60(110)49(30-98)130-85)75(70(120)83(140-88)125-35-99)136-81-64(114)58(108)46(102)32-123-81/h16,18-19,34-42,44-52,55-77,79-88,94,97-98,100-103,106-120H,12-15,17,20-33H2,1-11H3/b95-34+/t36?,37?,38?,39?,40?,41?,42?,44-,45?,46?,47?,48?,49?,50?,51?,52+,55?,56?,57?,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,79?,80?,81?,82?,83?,84?,85?,86?,87?,88?,90+,91+,92-,93-/m1/s1
• InChIKey: SIGSORZGYMDKHX-GSYWIOBESA-N
• XLogP: -6.36
• TPSA: 696.11 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 46
• Rotatable Bonds: 31
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2011.18
LogP ≤ 5	-6.36
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	46

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-4-hydroxy-3,6-dimethyloxan-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] (4R,5R,6aS,6bR,9R,10S,12aR)-9-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexylhydrazinylidene]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-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate?

The IUPAC name of [3-[5-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3,6-dimethyloxan-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] (4R,5R,6aS,6bR,9R,10S,12aR)-9-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexylhydrazinylidene]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-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate (CID 170199340) is [3-[5-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3,6-dimethyloxan-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] (4R,5R,6aS,6bR,9R,10S,12aR)-9-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexylhydrazinylidene]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-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-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-4-hydroxy-3,6-dimethyloxan-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] (4R,5R,6aS,6bR,9R,10S,12aR)-9-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexylhydrazinylidene]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-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate?

The canonical SMILES for [3-[5-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3,6-dimethyloxan-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] (4R,5R,6aS,6bR,9R,10S,12aR)-9-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexylhydrazinylidene]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-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate is CC1OC(OC2C(C)OC(OC(=O)C3CC(C)(C)CC4C5=CCC6[C@@]7(C)CC[C@H](OC8OC(OC=O)C(O)C(OC9OCC(O)C(O)C9O)C8OC8OC(CO)C(O)C(O)C8O)[C@@](C)(/C=N/NCCCCCCN8C(=O)C=CC8=O)C7CC[C@@]6(C)[C@]5(C)C[C@@H](O)C34)C(OC3OC(C)C(OC4OCC(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C(O)C3C)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-4-hydroxy-3,6-dimethyloxan-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] (4R,5R,6aS,6bR,9R,10S,12aR)-9-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexylhydrazinylidene]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-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate?

The InChIKey is SIGSORZGYMDKHX-GSYWIOBESA-N. The full InChI is InChI=1S/C93H147N3O44/c1-36-38(3)126-86(68(118)71(36)132-80-63(113)57(107)45(101)31-122-80)134-73-40(5)128-87(76(67(73)117)137-79-37(2)56(106)72(39(4)127-79)133-82-69(119)74(47(103)33-124-82)135-84-65(115)61(111)59(109)48(29-97)129-84)139-78(121)42-27-89(6,7)26-41-43-16-17-51-90(8)22-21-52(91(9,50(90)20-23-92(51,10)93(43,11)28-44(100)55(41)42)34-95-94-24-14-12-13-15-25-96-53(104)18-19-54(96)105)131-88-77(138-85-66(116)62(112)60(110)49(30-98)130-85)75(70(120)83(140-88)125-35-99)136-81-64(114)58(108)46(102)32-123-81/h16,18-19,34-42,44-52,55-77,79-88,94,97-98,100-103,106-120H,12-15,17,20-33H2,1-11H3/b95-34+/t36?,37?,38?,39?,40?,41?,42?,44-,45?,46?,47?,48?,49?,50?,51?,52+,55?,56?,57?,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,79?,80?,81?,82?,83?,84?,85?,86?,87?,88?,90+,91+,92-,93-/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-4-hydroxy-3,6-dimethyloxan-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] (4R,5R,6aS,6bR,9R,10S,12aR)-9-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexylhydrazinylidene]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-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate?

[3-[5-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3,6-dimethyloxan-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] (4R,5R,6aS,6bR,9R,10S,12aR)-9-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexylhydrazinylidene]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-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate has a molecular weight of 2011.18 g/mol, XLogP of -6.36, 31 rotatable bonds, 22 hydrogen bond donors, and 46 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-4-hydroxy-3,6-dimethyloxan-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] (4R,5R,6aS,6bR,9R,10S,12aR)-9-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexylhydrazinylidene]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-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate is sourced from PubChem (CID 170199340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).