[(8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyanomethylsulfanylcarbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 5-chloro-4-methoxythiophene-3-carboxylate

C29H30ClF2NO6S2 — CID 87885344

IUPAC[(8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyanomethylsulfanylcarbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 5-chloro-4-methoxythiophene-3-carboxylate
SMILESCOc1c(C(=O)O[C@]2(C(=O)SCC#N)[C@H](C)C[C@H]3[C@@H]4CC(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)csc1Cl
InChIInChI=1S/C29H30ClF2NO6S2/c1-14-9-17-18-11-20(31)19-10-15(34)5-6-26(19,2)28(18,32)21(35)12-27(17,3)29(14,25(37)40-8-7-33)39-24(36)16-13-41-23(30)22(16)38-4/h5-6,10,13-14,17-18,20-21,35H,8-9,11-12H2,1-4H3/t14-,17+,18+,20?,21+,26+,27+,28+,29+/m1/s1
InChIKeyZBTHNECUDGCCDF-GBQBQNQZSA-N
MW626.14 g/mol
LogP5.65
Rot. Bonds5

About [(8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyanomethylsulfanylcarbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 5-chloro-4-methoxythiophene-3-carboxylate

[(8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyanomethylsulfanylcarbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 5-chloro-4-methoxythiophene-3-carboxylate (PubChem CID 87885344) has the molecular formula C29H30ClF2NO6S2 and a molecular weight of 626.14 g/mol. Its IUPAC name is [(8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyanomethylsulfanylcarbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 5-chloro-4-methoxythiophene-3-carboxylate.

Molecular Properties

Compound Name[(8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyanomethylsulfanylcarbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 5-chloro-4-methoxythiophene-3-carboxylate
PubChem CID87885344
Molecular FormulaC29H30ClF2NO6S2
Molecular Weight626.14 g/mol
Exact Mass625.12
IUPAC Name[(8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyanomethylsulfanylcarbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 5-chloro-4-methoxythiophene-3-carboxylate
SMILESCOc1c(C(=O)O[C@]2(C(=O)SCC#N)[C@H](C)C[C@H]3[C@@H]4CC(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)csc1Cl
InChIInChI=1S/C29H30ClF2NO6S2/c1-14-9-17-18-11-20(31)19-10-15(34)5-6-26(19,2)28(18,32)21(35)12-27(17,3)29(14,25(37)40-8-7-33)39-24(36)16-13-41-23(30)22(16)38-4/h5-6,10,13-14,17-18,20-21,35H,8-9,11-12H2,1-4H3/t14-,17+,18+,20?,21+,26+,27+,28+,29+/m1/s1
InChIKeyZBTHNECUDGCCDF-GBQBQNQZSA-N
XLogP5.65
TPSA113.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.14
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyanomethylsulfanylcarbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 5-chloro-4-methoxythiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyanomethylsulfanylcarbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 5-chloro-4-methoxythiophene-3-carboxylate?
The IUPAC name of [(8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyanomethylsulfanylcarbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 5-chloro-4-methoxythiophene-3-carboxylate (CID 87885344) is [(8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyanomethylsulfanylcarbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 5-chloro-4-methoxythiophene-3-carboxylate.
What is the SMILES notation for [(8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyanomethylsulfanylcarbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 5-chloro-4-methoxythiophene-3-carboxylate?
The canonical SMILES for [(8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyanomethylsulfanylcarbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 5-chloro-4-methoxythiophene-3-carboxylate is COc1c(C(=O)O[C@]2(C(=O)SCC#N)[C@H](C)C[C@H]3[C@@H]4CC(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)csc1Cl.
What is the InChIKey of [(8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyanomethylsulfanylcarbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 5-chloro-4-methoxythiophene-3-carboxylate?
The InChIKey is ZBTHNECUDGCCDF-GBQBQNQZSA-N. The full InChI is InChI=1S/C29H30ClF2NO6S2/c1-14-9-17-18-11-20(31)19-10-15(34)5-6-26(19,2)28(18,32)21(35)12-27(17,3)29(14,25(37)40-8-7-33)39-24(36)16-13-41-23(30)22(16)38-4/h5-6,10,13-14,17-18,20-21,35H,8-9,11-12H2,1-4H3/t14-,17+,18+,20?,21+,26+,27+,28+,29+/m1/s1.
What are the key properties of [(8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyanomethylsulfanylcarbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 5-chloro-4-methoxythiophene-3-carboxylate?
[(8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyanomethylsulfanylcarbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 5-chloro-4-methoxythiophene-3-carboxylate has a molecular weight of 626.14 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyanomethylsulfanylcarbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 5-chloro-4-methoxythiophene-3-carboxylate is sourced from PubChem (CID 87885344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).