[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3,3,5-trimethyl-5-(4,4,5,5,5-pentafluoropentylsulfinyl)hexyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] propanoate

C35H51F5O4S — CID 153367104

IUPAC[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3,3,5-trimethyl-5-(4,4,5,5,5-pentafluoropentylsulfinyl)hexyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] propanoate
SMILESCCC(=O)Oc1ccc2c(c1)C[C@@H](CCC(C)(C)CC(C)(C)S(=O)CCCC(F)(F)C(F)(F)F)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C35H51F5O4S/c1-7-29(42)44-24-9-10-25-23(20-24)19-22(30-26(25)14-17-33(6)27(30)11-12-28(33)41)13-16-31(2,3)21-32(4,5)45(43)18-8-15-34(36,37)35(38,39)40/h9-10,20,22,26-28,30,41H,7-8,11-19,21H2,1-6H3/t22-,26-,27+,28+,30-,33+,45?/m1/s1
InChIKeyHXMIPTBAOXMHOF-VMHTWYRNSA-N
MW662.85 g/mol
LogP9.15
Rot. Bonds12

About [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3,3,5-trimethyl-5-(4,4,5,5,5-pentafluoropentylsulfinyl)hexyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] propanoate

[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3,3,5-trimethyl-5-(4,4,5,5,5-pentafluoropentylsulfinyl)hexyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] propanoate (PubChem CID 153367104) has the molecular formula C35H51F5O4S and a molecular weight of 662.85 g/mol. Its IUPAC name is [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3,3,5-trimethyl-5-(4,4,5,5,5-pentafluoropentylsulfinyl)hexyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] propanoate.

Molecular Properties

Compound Name[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3,3,5-trimethyl-5-(4,4,5,5,5-pentafluoropentylsulfinyl)hexyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] propanoate
PubChem CID153367104
Molecular FormulaC35H51F5O4S
Molecular Weight662.85 g/mol
Exact Mass662.34
IUPAC Name[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3,3,5-trimethyl-5-(4,4,5,5,5-pentafluoropentylsulfinyl)hexyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] propanoate
SMILESCCC(=O)Oc1ccc2c(c1)C[C@@H](CCC(C)(C)CC(C)(C)S(=O)CCCC(F)(F)C(F)(F)F)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C35H51F5O4S/c1-7-29(42)44-24-9-10-25-23(20-24)19-22(30-26(25)14-17-33(6)27(30)11-12-28(33)41)13-16-31(2,3)21-32(4,5)45(43)18-8-15-34(36,37)35(38,39)40/h9-10,20,22,26-28,30,41H,7-8,11-19,21H2,1-6H3/t22-,26-,27+,28+,30-,33+,45?/m1/s1
InChIKeyHXMIPTBAOXMHOF-VMHTWYRNSA-N
XLogP9.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.85
LogP ≤ 59.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3,3,5-trimethyl-5-(4,4,5,5,5-pentafluoropentylsulfinyl)hexyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3,3,5-trimethyl-5-(4,4,5,5,5-pentafluoropentylsulfinyl)hexyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] propanoate?
The IUPAC name of [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3,3,5-trimethyl-5-(4,4,5,5,5-pentafluoropentylsulfinyl)hexyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] propanoate (CID 153367104) is [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3,3,5-trimethyl-5-(4,4,5,5,5-pentafluoropentylsulfinyl)hexyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] propanoate.
What is the SMILES notation for [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3,3,5-trimethyl-5-(4,4,5,5,5-pentafluoropentylsulfinyl)hexyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] propanoate?
The canonical SMILES for [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3,3,5-trimethyl-5-(4,4,5,5,5-pentafluoropentylsulfinyl)hexyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] propanoate is CCC(=O)Oc1ccc2c(c1)C[C@@H](CCC(C)(C)CC(C)(C)S(=O)CCCC(F)(F)C(F)(F)F)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.
What is the InChIKey of [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3,3,5-trimethyl-5-(4,4,5,5,5-pentafluoropentylsulfinyl)hexyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] propanoate?
The InChIKey is HXMIPTBAOXMHOF-VMHTWYRNSA-N. The full InChI is InChI=1S/C35H51F5O4S/c1-7-29(42)44-24-9-10-25-23(20-24)19-22(30-26(25)14-17-33(6)27(30)11-12-28(33)41)13-16-31(2,3)21-32(4,5)45(43)18-8-15-34(36,37)35(38,39)40/h9-10,20,22,26-28,30,41H,7-8,11-19,21H2,1-6H3/t22-,26-,27+,28+,30-,33+,45?/m1/s1.
What are the key properties of [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3,3,5-trimethyl-5-(4,4,5,5,5-pentafluoropentylsulfinyl)hexyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] propanoate?
[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3,3,5-trimethyl-5-(4,4,5,5,5-pentafluoropentylsulfinyl)hexyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] propanoate has a molecular weight of 662.85 g/mol, XLogP of 9.15, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3,3,5-trimethyl-5-(4,4,5,5,5-pentafluoropentylsulfinyl)hexyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] propanoate is sourced from PubChem (CID 153367104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).