[(3S,5S,8R,9S,10S,13S,14S,17S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] N-(3-fluoropropyl)carbamate

C23H37F2NO2 — CID 118214732

About [(3S,5S,8R,9S,10S,13S,14S,17S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] N-(3-fluoropropyl)carbamate

[(3S,5S,8R,9S,10S,13S,14S,17S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] N-(3-fluoropropyl)carbamate (PubChem CID 118214732) has the molecular formula C23H37F2NO2 and a molecular weight of 397.55 g/mol. Its IUPAC name is [(3S,5S,8R,9S,10S,13S,14S,17S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] N-(3-fluoropropyl)carbamate.

Molecular Properties

• Compound Name: [(3S,5S,8R,9S,10S,13S,14S,17S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] N-(3-fluoropropyl)carbamate
• PubChem CID: 118214732
• Molecular Formula: C23H37F2NO2
• Molecular Weight: 397.55 g/mol
• Exact Mass: 397.28
• IUPAC Name: [(3S,5S,8R,9S,10S,13S,14S,17S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] N-(3-fluoropropyl)carbamate
• SMILES: C[C@]12CC[C@H](F)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)NCCCF)CC[C@@H]12
• InChI: InChI=1S/C23H37F2NO2/c1-22-10-8-16(25)14-15(22)4-5-17-18-6-7-20(23(18,2)11-9-19(17)22)28-21(27)26-13-3-12-24/h15-20H,3-14H2,1-2H3,(H,26,27)/t15-,16-,17-,18-,19-,20-,22-,23-/m0/s1
• InChIKey: RJQZNVQZOIGJQG-UZBJCSTBSA-N
• XLogP: 5.82
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.55
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8R,9S,10S,13S,14S,17S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] N-(3-fluoropropyl)carbamate?

The IUPAC name of [(3S,5S,8R,9S,10S,13S,14S,17S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] N-(3-fluoropropyl)carbamate (CID 118214732) is [(3S,5S,8R,9S,10S,13S,14S,17S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] N-(3-fluoropropyl)carbamate.

What is the SMILES notation for [(3S,5S,8R,9S,10S,13S,14S,17S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] N-(3-fluoropropyl)carbamate?

The canonical SMILES for [(3S,5S,8R,9S,10S,13S,14S,17S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] N-(3-fluoropropyl)carbamate is C[C@]12CC[C@H](F)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)NCCCF)CC[C@@H]12.

What is the InChIKey of [(3S,5S,8R,9S,10S,13S,14S,17S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] N-(3-fluoropropyl)carbamate?

The InChIKey is RJQZNVQZOIGJQG-UZBJCSTBSA-N. The full InChI is InChI=1S/C23H37F2NO2/c1-22-10-8-16(25)14-15(22)4-5-17-18-6-7-20(23(18,2)11-9-19(17)22)28-21(27)26-13-3-12-24/h15-20H,3-14H2,1-2H3,(H,26,27)/t15-,16-,17-,18-,19-,20-,22-,23-/m0/s1.

What are the key properties of [(3S,5S,8R,9S,10S,13S,14S,17S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] N-(3-fluoropropyl)carbamate?

[(3S,5S,8R,9S,10S,13S,14S,17S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] N-(3-fluoropropyl)carbamate has a molecular weight of 397.55 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S,8R,9S,10S,13S,14S,17S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] N-(3-fluoropropyl)carbamate is sourced from PubChem (CID 118214732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).