methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(7R,8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate

C47H65F5O13S — CID 10975112

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(7R,8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(7R,8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate (PubChem CID 10975112) has the molecular formula C47H65F5O13S and a molecular weight of 965.08 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(7R,8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(7R,8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate
• PubChem CID: 10975112
• Molecular Formula: C47H65F5O13S
• Molecular Weight: 965.08 g/mol
• Exact Mass: 964.41
• IUPAC Name: methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(7R,8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate
• SMILES: COC(=O)[C@H]1O[C@@H](Oc2ccc3c(c2)C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](OC(C)=O)CC[C@@H]23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C47H65F5O13S/c1-27(53)60-37-19-18-36-38-31(15-12-10-8-7-9-11-13-23-66(58)24-14-21-46(48,49)47(50,51)52)25-32-26-33(16-17-34(32)35(38)20-22-45(36,37)5)64-44-42(63-30(4)56)40(62-29(3)55)39(61-28(2)54)41(65-44)43(57)59-6/h16-17,26,31,35-42,44H,7-15,18-25H2,1-6H3/t31-,35-,36+,37+,38-,39+,40+,41+,42-,44-,45+,66?/m1/s1
• InChIKey: RRYYZULNYUSROA-RZESHCPGSA-N
• XLogP: 8.62
• TPSA: 167.03 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.08
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(7R,8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(7R,8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate (CID 10975112) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(7R,8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(7R,8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(7R,8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc3c(c2)C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](OC(C)=O)CC[C@@H]23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(7R,8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate?

The InChIKey is RRYYZULNYUSROA-RZESHCPGSA-N. The full InChI is InChI=1S/C47H65F5O13S/c1-27(53)60-37-19-18-36-38-31(15-12-10-8-7-9-11-13-23-66(58)24-14-21-46(48,49)47(50,51)52)25-32-26-33(16-17-34(32)35(38)20-22-45(36,37)5)64-44-42(63-30(4)56)40(62-29(3)55)39(61-28(2)54)41(65-44)43(57)59-6/h16-17,26,31,35-42,44H,7-15,18-25H2,1-6H3/t31-,35-,36+,37+,38-,39+,40+,41+,42-,44-,45+,66?/m1/s1.

What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(7R,8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate?

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(7R,8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate has a molecular weight of 965.08 g/mol, XLogP of 8.62, 21 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(7R,8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate is sourced from PubChem (CID 10975112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).