[10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxooxan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octanoate

C32H50O7 — CID 110180949

About [10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxooxan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octanoate

[10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxooxan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octanoate (PubChem CID 110180949) has the molecular formula C32H50O7 and a molecular weight of 546.75 g/mol. Its IUPAC name is [10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxooxan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octanoate.

Molecular Properties

• Compound Name: [10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxooxan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octanoate
• PubChem CID: 110180949
• Molecular Formula: C32H50O7
• Molecular Weight: 546.75 g/mol
• Exact Mass: 546.36
• IUPAC Name: [10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxooxan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octanoate
• SMILES: CCCCCCCC(=O)OC1CCC2(C=O)C3CCC4(C)C(C5CCC(=O)OC5)CCC4(O)C3CCC2(O)C1
• InChI: InChI=1S/C32H50O7/c1-3-4-5-6-7-8-28(35)39-23-11-16-30(21-33)25-12-15-29(2)24(22-9-10-27(34)38-20-22)14-18-32(29,37)26(25)13-17-31(30,36)19-23/h21-26,36-37H,3-20H2,1-2H3
• InChIKey: BYHXLIHROVQJJU-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.75
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxooxan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octanoate?

The IUPAC name of [10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxooxan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octanoate (CID 110180949) is [10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxooxan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octanoate.

What is the SMILES notation for [10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxooxan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octanoate?

The canonical SMILES for [10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxooxan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octanoate is CCCCCCCC(=O)OC1CCC2(C=O)C3CCC4(C)C(C5CCC(=O)OC5)CCC4(O)C3CCC2(O)C1.

What is the InChIKey of [10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxooxan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octanoate?

The InChIKey is BYHXLIHROVQJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50O7/c1-3-4-5-6-7-8-28(35)39-23-11-16-30(21-33)25-12-15-29(2)24(22-9-10-27(34)38-20-22)14-18-32(29,37)26(25)13-17-31(30,36)19-23/h21-26,36-37H,3-20H2,1-2H3.

What are the key properties of [10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxooxan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octanoate?

[10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxooxan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octanoate has a molecular weight of 546.75 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxooxan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octanoate is sourced from PubChem (CID 110180949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).