[(8R,9S,13S,14S)-3-acetyloxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

C36H51F5O4S — CID 123632704

IUPAC[(8R,9S,13S,14S)-3-acetyloxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)CC(CCCCCCCCCSCCCC(F)(F)C(F)(F)F)[C@@H]1[C@@H]2CC[C@]2(C)C(OC(C)=O)CC[C@@H]12
InChIInChI=1S/C36H51F5O4S/c1-24(42)44-28-13-14-29-27(23-28)22-26(33-30(29)17-19-34(3)31(33)15-16-32(34)45-25(2)43)12-9-7-5-4-6-8-10-20-46-21-11-18-35(37,38)36(39,40)41/h13-14,23,26,30-33H,4-12,15-22H2,1-3H3/t26?,30-,31+,32?,33-,34+/m1/s1
InChIKeyQKXFRHSBSKSQHY-ZPVLCPBPSA-N
MW674.86 g/mol
LogP10.46
Rot. Bonds16

About [(8R,9S,13S,14S)-3-acetyloxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

[(8R,9S,13S,14S)-3-acetyloxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 123632704) has the molecular formula C36H51F5O4S and a molecular weight of 674.86 g/mol. Its IUPAC name is [(8R,9S,13S,14S)-3-acetyloxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(8R,9S,13S,14S)-3-acetyloxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID123632704
Molecular FormulaC36H51F5O4S
Molecular Weight674.86 g/mol
Exact Mass674.34
IUPAC Name[(8R,9S,13S,14S)-3-acetyloxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)CC(CCCCCCCCCSCCCC(F)(F)C(F)(F)F)[C@@H]1[C@@H]2CC[C@]2(C)C(OC(C)=O)CC[C@@H]12
InChIInChI=1S/C36H51F5O4S/c1-24(42)44-28-13-14-29-27(23-28)22-26(33-30(29)17-19-34(3)31(33)15-16-32(34)45-25(2)43)12-9-7-5-4-6-8-10-20-46-21-11-18-35(37,38)36(39,40)41/h13-14,23,26,30-33H,4-12,15-22H2,1-3H3/t26?,30-,31+,32?,33-,34+/m1/s1
InChIKeyQKXFRHSBSKSQHY-ZPVLCPBPSA-N
XLogP10.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.86
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(8R,9S,13S,14S)-3-acetyloxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[(7R,13S,17S)-7-[9-(4-fluorobutylsulfanyl)nonyl]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 58599229
[(7R,13S,17S)-3-hydroxy-13-methyl-7-(9-pentylsulfanylnonyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 58019162
[(13S,16R)-16-hydroxy-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] acetate
CID 54744028
[(7R,13S,17S)-3-hydroxy-13-methyl-7-nonyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate;4,4,5,5,5-pentafluoropentane-1-thiol
CID 143178611
[3-hydroxy-13-methyl-7-[9-(3,3,4,4,4-pentafluorobutylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 155887395
[17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)but-3-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 168918151
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
[(7R,13S,17S)-3-hydroxy-13-methyl-7-[9-(1,1,1,2,2-pentafluoropentan-3-ylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 89029731
11-[(7R,13S,17S)-17-acetyloxy-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undecanoic acid
CID 56635352
[(7R,8S,9S,11S,13S,14S,17S)-3-acetyloxy-13-methyl-11-nitrooxy-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 86753648
[(7R,8R,9S,13S,14S,17S)-17-(2,2-dimethylpropanoyloxy)-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] benzoate
CID 101001003
[(7S,8R,9S,13S,14S,17S)-3-acetyloxy-7-(cyanomethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 10982148

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S)-3-acetyloxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(8R,9S,13S,14S)-3-acetyloxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 123632704) is [(8R,9S,13S,14S)-3-acetyloxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(8R,9S,13S,14S)-3-acetyloxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(8R,9S,13S,14S)-3-acetyloxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)Oc1ccc2c(c1)CC(CCCCCCCCCSCCCC(F)(F)C(F)(F)F)[C@@H]1[C@@H]2CC[C@]2(C)C(OC(C)=O)CC[C@@H]12.
What is the InChIKey of [(8R,9S,13S,14S)-3-acetyloxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is QKXFRHSBSKSQHY-ZPVLCPBPSA-N. The full InChI is InChI=1S/C36H51F5O4S/c1-24(42)44-28-13-14-29-27(23-28)22-26(33-30(29)17-19-34(3)31(33)15-16-32(34)45-25(2)43)12-9-7-5-4-6-8-10-20-46-21-11-18-35(37,38)36(39,40)41/h13-14,23,26,30-33H,4-12,15-22H2,1-3H3/t26?,30-,31+,32?,33-,34+/m1/s1.
What are the key properties of [(8R,9S,13S,14S)-3-acetyloxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(8R,9S,13S,14S)-3-acetyloxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 674.86 g/mol, XLogP of 10.46, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S)-3-acetyloxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 123632704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).