[2-[2-[[17-(2,7-dihydroxy-6-methylhept-5-en-2-yl)-8-formyl-7-hydroxy-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl] acetate

C43H70O15 — CID 163053173

About [2-[2-[[17-(2,7-dihydroxy-6-methylhept-5-en-2-yl)-8-formyl-7-hydroxy-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl] acetate

[2-[2-[[17-(2,7-dihydroxy-6-methylhept-5-en-2-yl)-8-formyl-7-hydroxy-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl] acetate (PubChem CID 163053173) has the molecular formula C43H70O15 and a molecular weight of 827.02 g/mol. Its IUPAC name is [2-[2-[[17-(2,7-dihydroxy-6-methylhept-5-en-2-yl)-8-formyl-7-hydroxy-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl] acetate.

Molecular Properties

• Compound Name: [2-[2-[[17-(2,7-dihydroxy-6-methylhept-5-en-2-yl)-8-formyl-7-hydroxy-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl] acetate
• PubChem CID: 163053173
• Molecular Formula: C43H70O15
• Molecular Weight: 827.02 g/mol
• Exact Mass: 826.47
• IUPAC Name: [2-[2-[[17-(2,7-dihydroxy-6-methylhept-5-en-2-yl)-8-formyl-7-hydroxy-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl] acetate
• SMILES: CC(=O)OC1C(O)COC(OC2C(OC3CCC4(C)C(CC(O)C5(C=O)C4CCC4C(C(C)(O)CCC=C(C)CO)CCC45C)C3(C)C)OC(CO)C(O)C2O)C1O
• InChI: InChI=1S/C43H70O15/c1-22(18-44)9-8-14-42(7,53)25-12-16-41(6)24(25)10-11-28-40(5)15-13-31(39(3,4)29(40)17-30(49)43(28,41)21-46)57-38-36(33(51)32(50)27(19-45)56-38)58-37-34(52)35(55-23(2)47)26(48)20-54-37/h9,21,24-38,44-45,48-53H,8,10-20H2,1-7H3
• InChIKey: NSRAVYZDEUZIPB-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 242.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.02
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[17-(2,7-dihydroxy-6-methylhept-5-en-2-yl)-8-formyl-7-hydroxy-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl] acetate?

The IUPAC name of [2-[2-[[17-(2,7-dihydroxy-6-methylhept-5-en-2-yl)-8-formyl-7-hydroxy-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl] acetate (CID 163053173) is [2-[2-[[17-(2,7-dihydroxy-6-methylhept-5-en-2-yl)-8-formyl-7-hydroxy-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl] acetate.

What is the SMILES notation for [2-[2-[[17-(2,7-dihydroxy-6-methylhept-5-en-2-yl)-8-formyl-7-hydroxy-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl] acetate?

The canonical SMILES for [2-[2-[[17-(2,7-dihydroxy-6-methylhept-5-en-2-yl)-8-formyl-7-hydroxy-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl] acetate is CC(=O)OC1C(O)COC(OC2C(OC3CCC4(C)C(CC(O)C5(C=O)C4CCC4C(C(C)(O)CCC=C(C)CO)CCC45C)C3(C)C)OC(CO)C(O)C2O)C1O.

What is the InChIKey of [2-[2-[[17-(2,7-dihydroxy-6-methylhept-5-en-2-yl)-8-formyl-7-hydroxy-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl] acetate?

The InChIKey is NSRAVYZDEUZIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H70O15/c1-22(18-44)9-8-14-42(7,53)25-12-16-41(6)24(25)10-11-28-40(5)15-13-31(39(3,4)29(40)17-30(49)43(28,41)21-46)57-38-36(33(51)32(50)27(19-45)56-38)58-37-34(52)35(55-23(2)47)26(48)20-54-37/h9,21,24-38,44-45,48-53H,8,10-20H2,1-7H3.

What are the key properties of [2-[2-[[17-(2,7-dihydroxy-6-methylhept-5-en-2-yl)-8-formyl-7-hydroxy-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl] acetate?

[2-[2-[[17-(2,7-dihydroxy-6-methylhept-5-en-2-yl)-8-formyl-7-hydroxy-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl] acetate has a molecular weight of 827.02 g/mol, XLogP of 1.51, 12 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[[17-(2,7-dihydroxy-6-methylhept-5-en-2-yl)-8-formyl-7-hydroxy-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl] acetate is sourced from PubChem (CID 163053173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).