3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-17-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid

C44H74O14 — CID 163114792

About 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-17-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid

3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-17-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid (PubChem CID 163114792) has the molecular formula C44H74O14 and a molecular weight of 827.06 g/mol. Its IUPAC name is 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-17-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-17-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid
• PubChem CID: 163114792
• Molecular Formula: C44H74O14
• Molecular Weight: 827.06 g/mol
• Exact Mass: 826.51
• IUPAC Name: 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-17-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid
• SMILES: CC(CCC(C)(O)C(C)(C)C)C1CCC2(C(=O)O)C3=C(CCC12C)C1(C)CCC(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(C)(C)C1CC3
• InChI: InChI=1S/C44H74O14/c1-22(12-18-43(9,54)39(2,3)4)23-14-19-44(38(52)53)25-10-11-28-40(5,6)29(15-16-41(28,7)24(25)13-17-42(23,44)8)57-37-35(33(50)31(48)27(21-46)56-37)58-36-34(51)32(49)30(47)26(20-45)55-36/h22-23,26-37,45-51,54H,10-21H2,1-9H3,(H,52,53)
• InChIKey: WFGKXRBMFYAVNZ-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 236.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.06
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-17-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid?

The IUPAC name of 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-17-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid (CID 163114792) is 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-17-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid.

What is the SMILES notation for 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-17-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid?

The canonical SMILES for 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-17-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid is CC(CCC(C)(O)C(C)(C)C)C1CCC2(C(=O)O)C3=C(CCC12C)C1(C)CCC(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(C)(C)C1CC3.

What is the InChIKey of 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-17-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid?

The InChIKey is WFGKXRBMFYAVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H74O14/c1-22(12-18-43(9,54)39(2,3)4)23-14-19-44(38(52)53)25-10-11-28-40(5,6)29(15-16-41(28,7)24(25)13-17-42(23,44)8)57-37-35(33(50)31(48)27(21-46)56-37)58-36-34(51)32(49)30(47)26(20-45)55-36/h22-23,26-37,45-51,54H,10-21H2,1-9H3,(H,52,53).

What are the key properties of 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-17-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid?

3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-17-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid has a molecular weight of 827.06 g/mol, XLogP of 3.02, 11 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-17-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid is sourced from PubChem (CID 163114792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).