3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-prop-2-enylcarbamate

C33H34F5NO4 — CID 88709018

About 3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-prop-2-enylcarbamate

3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-prop-2-enylcarbamate (PubChem CID 88709018) has the molecular formula C33H34F5NO4 and a molecular weight of 603.63 g/mol. Its IUPAC name is 3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-prop-2-enylcarbamate.

Molecular Properties

• Compound Name: 3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-prop-2-enylcarbamate
• PubChem CID: 88709018
• Molecular Formula: C33H34F5NO4
• Molecular Weight: 603.63 g/mol
• Exact Mass: 603.24
• IUPAC Name: 3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-prop-2-enylcarbamate
• SMILES: C=CCNC(=O)OCC#Cc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
• InChI: InChI=1S/C33H34F5NO4/c1-3-16-39-29(41)43-17-4-5-20-6-8-21(9-7-20)26-19-30(2)27(14-15-31(30,42)32(34,35)33(36,37)38)25-12-10-22-18-23(40)11-13-24(22)28(25)26/h3,6-9,18,25-27,42H,1,10-17,19H2,2H3,(H,39,41)/t25-,26+,27-,30-,31-/m0/s1
• InChIKey: OTJVENBBZRYLIW-MJBQOYBXSA-N
• XLogP: 6.78
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.63
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-prop-2-enylcarbamate?

The IUPAC name of 3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-prop-2-enylcarbamate (CID 88709018) is 3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-prop-2-enylcarbamate.

What is the SMILES notation for 3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-prop-2-enylcarbamate?

The canonical SMILES for 3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-prop-2-enylcarbamate is C=CCNC(=O)OCC#Cc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1.

What is the InChIKey of 3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-prop-2-enylcarbamate?

The InChIKey is OTJVENBBZRYLIW-MJBQOYBXSA-N. The full InChI is InChI=1S/C33H34F5NO4/c1-3-16-39-29(41)43-17-4-5-20-6-8-21(9-7-20)26-19-30(2)27(14-15-31(30,42)32(34,35)33(36,37)38)25-12-10-22-18-23(40)11-13-24(22)28(25)26/h3,6-9,18,25-27,42H,1,10-17,19H2,2H3,(H,39,41)/t25-,26+,27-,30-,31-/m0/s1.

What are the key properties of 3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-prop-2-enylcarbamate?

3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-prop-2-enylcarbamate has a molecular weight of 603.63 g/mol, XLogP of 6.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-prop-2-enylcarbamate is sourced from PubChem (CID 88709018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).