6-[6-carboxy-2-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,14a-decahydro-1H-picen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C42H60O16 — CID 162868032

About 6-[6-carboxy-2-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,14a-decahydro-1H-picen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[6-carboxy-2-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,14a-decahydro-1H-picen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 162868032) has the molecular formula C42H60O16 and a molecular weight of 820.93 g/mol. Its IUPAC name is 6-[6-carboxy-2-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,14a-decahydro-1H-picen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[6-carboxy-2-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,14a-decahydro-1H-picen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 162868032
• Molecular Formula: C42H60O16
• Molecular Weight: 820.93 g/mol
• Exact Mass: 820.39
• IUPAC Name: 6-[6-carboxy-2-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,14a-decahydro-1H-picen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC1(C(=O)O)CC(=O)C2(C)CCC3(C)C(=C2C1)C=CC1C2(C)CCC(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C(=O)O)C(O)C(O)C4O)C(C)(C)C2CCC13C
• InChI: InChI=1S/C42H60O16/c1-37(2)20-10-13-42(7)21(9-8-18-19-16-38(3,36(53)54)17-22(43)39(19,4)14-15-41(18,42)6)40(20,5)12-11-23(37)55-35-31(27(47)26(46)30(57-35)33(51)52)58-34-28(48)24(44)25(45)29(56-34)32(49)50/h8-9,20-21,23-31,34-35,44-48H,10-17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)
• InChIKey: XCWAULHLXDCTBW-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 267.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.93
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[6-carboxy-2-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,14a-decahydro-1H-picen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[6-carboxy-2-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,14a-decahydro-1H-picen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 162868032) is 6-[6-carboxy-2-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,14a-decahydro-1H-picen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[6-carboxy-2-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,14a-decahydro-1H-picen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[6-carboxy-2-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,14a-decahydro-1H-picen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CC1(C(=O)O)CC(=O)C2(C)CCC3(C)C(=C2C1)C=CC1C2(C)CCC(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C(=O)O)C(O)C(O)C4O)C(C)(C)C2CCC13C.

What is the InChIKey of 6-[6-carboxy-2-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,14a-decahydro-1H-picen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is XCWAULHLXDCTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60O16/c1-37(2)20-10-13-42(7)21(9-8-18-19-16-38(3,36(53)54)17-22(43)39(19,4)14-15-41(18,42)6)40(20,5)12-11-23(37)55-35-31(27(47)26(46)30(57-35)33(51)52)58-34-28(48)24(44)25(45)29(56-34)32(49)50/h8-9,20-21,23-31,34-35,44-48H,10-17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54).

What are the key properties of 6-[6-carboxy-2-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,14a-decahydro-1H-picen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[6-carboxy-2-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,14a-decahydro-1H-picen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 820.93 g/mol, XLogP of 2.17, 7 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-carboxy-2-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,14a-decahydro-1H-picen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 162868032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).