2-[3-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-7-hydroxy-6-methylheptan-3-one

C44H74O17 — CID 85221045

About 2-[3-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-7-hydroxy-6-methylheptan-3-one

2-[3-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-7-hydroxy-6-methylheptan-3-one (PubChem CID 85221045) has the molecular formula C44H74O17 and a molecular weight of 875.06 g/mol. Its IUPAC name is 2-[3-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-7-hydroxy-6-methylheptan-3-one.

Molecular Properties

• Compound Name: 2-[3-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-7-hydroxy-6-methylheptan-3-one
• PubChem CID: 85221045
• Molecular Formula: C44H74O17
• Molecular Weight: 875.06 g/mol
• Exact Mass: 874.49
• IUPAC Name: 2-[3-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-7-hydroxy-6-methylheptan-3-one
• SMILES: CC(CO)CCC(=O)C(C)C1C(O)CC2C3CCC4CC(OC5OC(CO)C(OC6OC(C)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(O)C5O)CCC4(C)C3CCC21C
• InChI: InChI=1S/C44H74O17/c1-19(16-45)6-9-27(47)20(2)31-28(48)15-26-24-8-7-22-14-23(10-12-43(22,4)25(24)11-13-44(26,31)5)58-41-37(55)35(53)38(30(17-46)59-41)60-42-39(34(52)32(50)21(3)57-42)61-40-36(54)33(51)29(49)18-56-40/h19-26,28-42,45-46,48-55H,6-18H2,1-5H3
• InChIKey: FEJQPEKPBNLXKM-UHFFFAOYSA-N
• XLogP: -0.27
• TPSA: 274.75 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.06
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-7-hydroxy-6-methylheptan-3-one?

The IUPAC name of 2-[3-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-7-hydroxy-6-methylheptan-3-one (CID 85221045) is 2-[3-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-7-hydroxy-6-methylheptan-3-one.

What is the SMILES notation for 2-[3-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-7-hydroxy-6-methylheptan-3-one?

The canonical SMILES for 2-[3-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-7-hydroxy-6-methylheptan-3-one is CC(CO)CCC(=O)C(C)C1C(O)CC2C3CCC4CC(OC5OC(CO)C(OC6OC(C)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(O)C5O)CCC4(C)C3CCC21C.

What is the InChIKey of 2-[3-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-7-hydroxy-6-methylheptan-3-one?

The InChIKey is FEJQPEKPBNLXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H74O17/c1-19(16-45)6-9-27(47)20(2)31-28(48)15-26-24-8-7-22-14-23(10-12-43(22,4)25(24)11-13-44(26,31)5)58-41-37(55)35(53)38(30(17-46)59-41)60-42-39(34(52)32(50)21(3)57-42)61-40-36(54)33(51)29(49)18-56-40/h19-26,28-42,45-46,48-55H,6-18H2,1-5H3.

What are the key properties of 2-[3-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-7-hydroxy-6-methylheptan-3-one?

2-[3-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-7-hydroxy-6-methylheptan-3-one has a molecular weight of 875.06 g/mol, XLogP of -0.27, 13 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-7-hydroxy-6-methylheptan-3-one is sourced from PubChem (CID 85221045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).