6a-[[8a-carboxy-4,4,6a,11,12,14b-hexamethyl-6b-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxycarbonyl]-10-hydroxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

C66H100O14 — CID 162867515

About 6a-[[8a-carboxy-4,4,6a,11,12,14b-hexamethyl-6b-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxycarbonyl]-10-hydroxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

6a-[[8a-carboxy-4,4,6a,11,12,14b-hexamethyl-6b-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxycarbonyl]-10-hydroxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (PubChem CID 162867515) has the molecular formula C66H100O14 and a molecular weight of 1117.51 g/mol. Its IUPAC name is 6a-[[8a-carboxy-4,4,6a,11,12,14b-hexamethyl-6b-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxycarbonyl]-10-hydroxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid.

Molecular Properties

• Compound Name: 6a-[[8a-carboxy-4,4,6a,11,12,14b-hexamethyl-6b-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxycarbonyl]-10-hydroxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• PubChem CID: 162867515
• Molecular Formula: C66H100O14
• Molecular Weight: 1117.51 g/mol
• Exact Mass: 1116.71
• IUPAC Name: 6a-[[8a-carboxy-4,4,6a,11,12,14b-hexamethyl-6b-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxycarbonyl]-10-hydroxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• SMILES: CC1CCC2(C(=O)O)CCC3(C(=O)OC4CCC5(C)C(CCC6(C)C5CC=C5C7C(C)C(C)CCC7(C(=O)O)CCC56C(=O)OC5OC(CO)C(O)C(O)C5O)C4(C)C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C
• InChI: InChI=1S/C66H100O14/c1-34-17-27-63(53(72)73)29-31-65(38(47(63)36(34)3)13-15-43-59(9)23-21-45(68)57(5,6)41(59)19-25-61(43,65)11)55(76)79-46-22-24-60(10)42(58(46,7)8)20-26-62(12)44(60)16-14-39-48-37(4)35(2)18-28-64(48,54(74)75)30-32-66(39,62)56(77)80-52-51(71)50(70)49(69)40(33-67)78-52/h13-14,34-37,40-52,67-71H,15-33H2,1-12H3,(H,72,73)(H,74,75)
• InChIKey: JHESPRQPYSHGNS-UHFFFAOYSA-N
• XLogP: 10.05
• TPSA: 237.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1117.51
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6a-[[8a-carboxy-4,4,6a,11,12,14b-hexamethyl-6b-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxycarbonyl]-10-hydroxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid?

The IUPAC name of 6a-[[8a-carboxy-4,4,6a,11,12,14b-hexamethyl-6b-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxycarbonyl]-10-hydroxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (CID 162867515) is 6a-[[8a-carboxy-4,4,6a,11,12,14b-hexamethyl-6b-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxycarbonyl]-10-hydroxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid.

What is the SMILES notation for 6a-[[8a-carboxy-4,4,6a,11,12,14b-hexamethyl-6b-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxycarbonyl]-10-hydroxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid?

The canonical SMILES for 6a-[[8a-carboxy-4,4,6a,11,12,14b-hexamethyl-6b-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxycarbonyl]-10-hydroxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid is CC1CCC2(C(=O)O)CCC3(C(=O)OC4CCC5(C)C(CCC6(C)C5CC=C5C7C(C)C(C)CCC7(C(=O)O)CCC56C(=O)OC5OC(CO)C(O)C(O)C5O)C4(C)C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C.

What is the InChIKey of 6a-[[8a-carboxy-4,4,6a,11,12,14b-hexamethyl-6b-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxycarbonyl]-10-hydroxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid?

The InChIKey is JHESPRQPYSHGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H100O14/c1-34-17-27-63(53(72)73)29-31-65(38(47(63)36(34)3)13-15-43-59(9)23-21-45(68)57(5,6)41(59)19-25-61(43,65)11)55(76)79-46-22-24-60(10)42(58(46,7)8)20-26-62(12)44(60)16-14-39-48-37(4)35(2)18-28-64(48,54(74)75)30-32-66(39,62)56(77)80-52-51(71)50(70)49(69)40(33-67)78-52/h13-14,34-37,40-52,67-71H,15-33H2,1-12H3,(H,72,73)(H,74,75).

What are the key properties of 6a-[[8a-carboxy-4,4,6a,11,12,14b-hexamethyl-6b-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxycarbonyl]-10-hydroxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid?

6a-[[8a-carboxy-4,4,6a,11,12,14b-hexamethyl-6b-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxycarbonyl]-10-hydroxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid has a molecular weight of 1117.51 g/mol, XLogP of 10.05, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6a-[[8a-carboxy-4,4,6a,11,12,14b-hexamethyl-6b-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxycarbonyl]-10-hydroxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 162867515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).