[16-acetyloxy-17-[(1E)-1-(1,5-dimethylpiperidin-2-ylidene)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C32H51NO4 — CID 5363177

About [16-acetyloxy-17-[(1E)-1-(1,5-dimethylpiperidin-2-ylidene)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[16-acetyloxy-17-[(1E)-1-(1,5-dimethylpiperidin-2-ylidene)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 5363177) has the molecular formula C32H51NO4 and a molecular weight of 513.76 g/mol. Its IUPAC name is [16-acetyloxy-17-[(1E)-1-(1,5-dimethylpiperidin-2-ylidene)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [16-acetyloxy-17-[(1E)-1-(1,5-dimethylpiperidin-2-ylidene)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 5363177
• Molecular Formula: C32H51NO4
• Molecular Weight: 513.76 g/mol
• Exact Mass: 513.38
• IUPAC Name: [16-acetyloxy-17-[(1E)-1-(1,5-dimethylpiperidin-2-ylidene)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C3CC(OC(C)=O)C2/C(C)=C2\CCC(C)CN2C)C1
• InChI: InChI=1S/C32H51NO4/c1-19-8-11-28(33(7)18-19)20(2)30-29(37-22(4)35)17-27-25-10-9-23-16-24(36-21(3)34)12-14-31(23,5)26(25)13-15-32(27,30)6/h19,23-27,29-30H,8-18H2,1-7H3/b28-20+
• InChIKey: YWRPXBOUTVMICV-VFCFBJKWSA-N
• XLogP: 6.75
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.76
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [16-acetyloxy-17-[(1E)-1-(1,5-dimethylpiperidin-2-ylidene)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [16-acetyloxy-17-[(1E)-1-(1,5-dimethylpiperidin-2-ylidene)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 5363177) is [16-acetyloxy-17-[(1E)-1-(1,5-dimethylpiperidin-2-ylidene)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

What is the SMILES notation for [16-acetyloxy-17-[(1E)-1-(1,5-dimethylpiperidin-2-ylidene)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The canonical SMILES for [16-acetyloxy-17-[(1E)-1-(1,5-dimethylpiperidin-2-ylidene)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C3CC(OC(C)=O)C2/C(C)=C2\CCC(C)CN2C)C1.

What is the InChIKey of [16-acetyloxy-17-[(1E)-1-(1,5-dimethylpiperidin-2-ylidene)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The InChIKey is YWRPXBOUTVMICV-VFCFBJKWSA-N. The full InChI is InChI=1S/C32H51NO4/c1-19-8-11-28(33(7)18-19)20(2)30-29(37-22(4)35)17-27-25-10-9-23-16-24(36-21(3)34)12-14-31(23,5)26(25)13-15-32(27,30)6/h19,23-27,29-30H,8-18H2,1-7H3/b28-20+.

What are the key properties of [16-acetyloxy-17-[(1E)-1-(1,5-dimethylpiperidin-2-ylidene)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

[16-acetyloxy-17-[(1E)-1-(1,5-dimethylpiperidin-2-ylidene)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 513.76 g/mol, XLogP of 6.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [16-acetyloxy-17-[(1E)-1-(1,5-dimethylpiperidin-2-ylidene)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 5363177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).