[11-acetyloxy-17-(1-benzoyloxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

C37H44O6 — CID 3545912

About [11-acetyloxy-17-(1-benzoyloxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

[11-acetyloxy-17-(1-benzoyloxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 3545912) has the molecular formula C37H44O6 and a molecular weight of 584.75 g/mol. Its IUPAC name is [11-acetyloxy-17-(1-benzoyloxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

• Compound Name: [11-acetyloxy-17-(1-benzoyloxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
• PubChem CID: 3545912
• Molecular Formula: C37H44O6
• Molecular Weight: 584.75 g/mol
• Exact Mass: 584.31
• IUPAC Name: [11-acetyloxy-17-(1-benzoyloxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
• SMILES: CC(=O)OC1=C2C(CCC3CC(OC(=O)c4ccccc4)CCC23C)C2CCC(C(C)OC(=O)c3ccccc3)C2(C)C1
• InChI: InChI=1S/C37H44O6/c1-23(41-34(39)25-11-7-5-8-12-25)30-17-18-31-29-16-15-27-21-28(43-35(40)26-13-9-6-10-14-26)19-20-36(27,3)33(29)32(42-24(2)38)22-37(30,31)4/h5-14,23,27-31H,15-22H2,1-4H3
• InChIKey: LMNBLNVXCCVVJX-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.75
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [11-acetyloxy-17-(1-benzoyloxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?

The IUPAC name of [11-acetyloxy-17-(1-benzoyloxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate (CID 3545912) is [11-acetyloxy-17-(1-benzoyloxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate.

What is the SMILES notation for [11-acetyloxy-17-(1-benzoyloxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?

The canonical SMILES for [11-acetyloxy-17-(1-benzoyloxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate is CC(=O)OC1=C2C(CCC3CC(OC(=O)c4ccccc4)CCC23C)C2CCC(C(C)OC(=O)c3ccccc3)C2(C)C1.

What is the InChIKey of [11-acetyloxy-17-(1-benzoyloxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?

The InChIKey is LMNBLNVXCCVVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44O6/c1-23(41-34(39)25-11-7-5-8-12-25)30-17-18-31-29-16-15-27-21-28(43-35(40)26-13-9-6-10-14-26)19-20-36(27,3)33(29)32(42-24(2)38)22-37(30,31)4/h5-14,23,27-31H,15-22H2,1-4H3.

What are the key properties of [11-acetyloxy-17-(1-benzoyloxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?

[11-acetyloxy-17-(1-benzoyloxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 584.75 g/mol, XLogP of 7.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [11-acetyloxy-17-(1-benzoyloxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 3545912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).