[(7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate

C32H46F5NO7S — CID 176870768

About [(7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate

[(7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate (PubChem CID 176870768) has the molecular formula C32H46F5NO7S and a molecular weight of 683.78 g/mol. Its IUPAC name is [(7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate
• PubChem CID: 176870768
• Molecular Formula: C32H46F5NO7S
• Molecular Weight: 683.78 g/mol
• Exact Mass: 683.29
• IUPAC Name: [(7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate
• SMILES: CO[C@H]1CC[C@H]2[C@@H]3[C@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(OC(=O)NC(CO)(CO)CO)ccc4[C@H]3CC[C@]12C
• InChI: InChI=1S/C32H46F5NO7S/c1-29-12-10-24-23-7-6-22(45-28(42)38-30(17-39,18-40)19-41)16-21(23)15-20(27(24)25(29)8-9-26(29)44-2)5-3-13-46(43)14-4-11-31(33,34)32(35,36)37/h6-7,16,20,24-27,39-41H,3-5,8-15,17-19H2,1-2H3,(H,38,42)/t20-,24-,25+,26+,27-,29+,46?/m1/s1
• InChIKey: PBINYWDGMUQHQI-CCBYNPTOSA-N
• XLogP: 5.09
• TPSA: 125.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.78
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate?

The IUPAC name of [(7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate (CID 176870768) is [(7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate.

What is the SMILES notation for [(7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate?

The canonical SMILES for [(7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate is CO[C@H]1CC[C@H]2[C@@H]3[C@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(OC(=O)NC(CO)(CO)CO)ccc4[C@H]3CC[C@]12C.

What is the InChIKey of [(7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate?

The InChIKey is PBINYWDGMUQHQI-CCBYNPTOSA-N. The full InChI is InChI=1S/C32H46F5NO7S/c1-29-12-10-24-23-7-6-22(45-28(42)38-30(17-39,18-40)19-41)16-21(23)15-20(27(24)25(29)8-9-26(29)44-2)5-3-13-46(43)14-4-11-31(33,34)32(35,36)37/h6-7,16,20,24-27,39-41H,3-5,8-15,17-19H2,1-2H3,(H,38,42)/t20-,24-,25+,26+,27-,29+,46?/m1/s1.

What are the key properties of [(7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate?

[(7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate has a molecular weight of 683.78 g/mol, XLogP of 5.09, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate is sourced from PubChem (CID 176870768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).