[2-[(8S,13S,14S,17S)-6-fluoro-17-(3-hydroxyprop-1-ynyl)-13-methyl-3-oxo-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C35H40FNO5 — CID 90950195

About [2-[(8S,13S,14S,17S)-6-fluoro-17-(3-hydroxyprop-1-ynyl)-13-methyl-3-oxo-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[(8S,13S,14S,17S)-6-fluoro-17-(3-hydroxyprop-1-ynyl)-13-methyl-3-oxo-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 90950195) has the molecular formula C35H40FNO5 and a molecular weight of 573.71 g/mol. Its IUPAC name is [2-[(8S,13S,14S,17S)-6-fluoro-17-(3-hydroxyprop-1-ynyl)-13-methyl-3-oxo-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

• Compound Name: [2-[(8S,13S,14S,17S)-6-fluoro-17-(3-hydroxyprop-1-ynyl)-13-methyl-3-oxo-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
• PubChem CID: 90950195
• Molecular Formula: C35H40FNO5
• Molecular Weight: 573.71 g/mol
• Exact Mass: 573.29
• IUPAC Name: [2-[(8S,13S,14S,17S)-6-fluoro-17-(3-hydroxyprop-1-ynyl)-13-methyl-3-oxo-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
• SMILES: CC(=O)OCC(=O)[C@@]1(C#CCO)CC[C@H]2[C@@H]3CC(F)C4=CC(=O)CCC4=C3C(c3ccc(N4CCCC4)cc3)C[C@@]21C
• InChI: InChI=1S/C35H40FNO5/c1-22(39)42-21-32(41)35(13-5-17-38)14-12-30-28-19-31(36)27-18-25(40)10-11-26(27)33(28)29(20-34(30,35)2)23-6-8-24(9-7-23)37-15-3-4-16-37/h6-9,18,28-31,38H,3-4,10-12,14-17,19-21H2,1-2H3/t28-,29?,30-,31?,34-,35+/m0/s1
• InChIKey: CLYGAVALGALXHN-PMBIPRMQSA-N
• XLogP: 5.25
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.71
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,13S,14S,17S)-6-fluoro-17-(3-hydroxyprop-1-ynyl)-13-methyl-3-oxo-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?

The IUPAC name of [2-[(8S,13S,14S,17S)-6-fluoro-17-(3-hydroxyprop-1-ynyl)-13-methyl-3-oxo-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 90950195) is [2-[(8S,13S,14S,17S)-6-fluoro-17-(3-hydroxyprop-1-ynyl)-13-methyl-3-oxo-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

What is the SMILES notation for [2-[(8S,13S,14S,17S)-6-fluoro-17-(3-hydroxyprop-1-ynyl)-13-methyl-3-oxo-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?

The canonical SMILES for [2-[(8S,13S,14S,17S)-6-fluoro-17-(3-hydroxyprop-1-ynyl)-13-methyl-3-oxo-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@@]1(C#CCO)CC[C@H]2[C@@H]3CC(F)C4=CC(=O)CCC4=C3C(c3ccc(N4CCCC4)cc3)C[C@@]21C.

What is the InChIKey of [2-[(8S,13S,14S,17S)-6-fluoro-17-(3-hydroxyprop-1-ynyl)-13-methyl-3-oxo-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?

The InChIKey is CLYGAVALGALXHN-PMBIPRMQSA-N. The full InChI is InChI=1S/C35H40FNO5/c1-22(39)42-21-32(41)35(13-5-17-38)14-12-30-28-19-31(36)27-18-25(40)10-11-26(27)33(28)29(20-34(30,35)2)23-6-8-24(9-7-23)37-15-3-4-16-37/h6-9,18,28-31,38H,3-4,10-12,14-17,19-21H2,1-2H3/t28-,29?,30-,31?,34-,35+/m0/s1.

What are the key properties of [2-[(8S,13S,14S,17S)-6-fluoro-17-(3-hydroxyprop-1-ynyl)-13-methyl-3-oxo-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?

[2-[(8S,13S,14S,17S)-6-fluoro-17-(3-hydroxyprop-1-ynyl)-13-methyl-3-oxo-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 573.71 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(8S,13S,14S,17S)-6-fluoro-17-(3-hydroxyprop-1-ynyl)-13-methyl-3-oxo-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 90950195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).