[(7R,8S,9S,13S,14S)-17-hydroxy-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate

C54H70F5N5O7S — CID 171922653

IUPAC[(7R,8S,9S,13S,14S)-17-hydroxy-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(C(=O)Oc4ccc5c(c4)C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]4[C@@H]6CCC(O)[C@H]6CC[C@H]54)CC3)cc2)c(O)cc1O
InChIInChI=1S/C54H70F5N5O7S/c1-34(2)44-31-45(48(67)32-47(44)66)50-60-61-51(68)64(50)38-14-12-35(13-15-38)33-62-23-25-63(26-24-62)52(69)71-39-16-17-40-37(30-39)29-36(49-42(40)19-18-41-43(49)20-21-46(41)65)11-8-6-4-3-5-7-9-27-72(70)28-10-22-53(55,56)54(57,58)59/h12-17,30-32,34,36,41-43,46,49,65-67H,3-11,18-29,33H2,1-2H3,(H,61,68)/t36-,41+,42-,43-,46?,49-,72?/m1/s1
InChIKeyPYZVYXGSMQHZDG-NXKDVNBISA-N
MW1028.24 g/mol
LogP10.98
Rot. Bonds20

About [(7R,8S,9S,13S,14S)-17-hydroxy-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate

[(7R,8S,9S,13S,14S)-17-hydroxy-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 171922653) has the molecular formula C54H70F5N5O7S and a molecular weight of 1028.24 g/mol. Its IUPAC name is [(7R,8S,9S,13S,14S)-17-hydroxy-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[(7R,8S,9S,13S,14S)-17-hydroxy-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID171922653
Molecular FormulaC54H70F5N5O7S
Molecular Weight1028.24 g/mol
Exact Mass1027.49
IUPAC Name[(7R,8S,9S,13S,14S)-17-hydroxy-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(C(=O)Oc4ccc5c(c4)C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]4[C@@H]6CCC(O)[C@H]6CC[C@H]54)CC3)cc2)c(O)cc1O
InChIInChI=1S/C54H70F5N5O7S/c1-34(2)44-31-45(48(67)32-47(44)66)50-60-61-51(68)64(50)38-14-12-35(13-15-38)33-62-23-25-63(26-24-62)52(69)71-39-16-17-40-37(30-39)29-36(49-42(40)19-18-41-43(49)20-21-46(41)65)11-8-6-4-3-5-7-9-27-72(70)28-10-22-53(55,56)54(57,58)59/h12-17,30-32,34,36,41-43,46,49,65-67H,3-11,18-29,33H2,1-2H3,(H,61,68)/t36-,41+,42-,43-,46?,49-,72?/m1/s1
InChIKeyPYZVYXGSMQHZDG-NXKDVNBISA-N
XLogP10.98
TPSA161.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001028.24
LogP ≤ 510.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(7R,8S,9S,13S,14S)-17-hydroxy-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R,8S,9S,13S,14S)-17-hydroxy-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of [(7R,8S,9S,13S,14S)-17-hydroxy-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate (CID 171922653) is [(7R,8S,9S,13S,14S)-17-hydroxy-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for [(7R,8S,9S,13S,14S)-17-hydroxy-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for [(7R,8S,9S,13S,14S)-17-hydroxy-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(C(=O)Oc4ccc5c(c4)C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]4[C@@H]6CCC(O)[C@H]6CC[C@H]54)CC3)cc2)c(O)cc1O.
What is the InChIKey of [(7R,8S,9S,13S,14S)-17-hydroxy-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is PYZVYXGSMQHZDG-NXKDVNBISA-N. The full InChI is InChI=1S/C54H70F5N5O7S/c1-34(2)44-31-45(48(67)32-47(44)66)50-60-61-51(68)64(50)38-14-12-35(13-15-38)33-62-23-25-63(26-24-62)52(69)71-39-16-17-40-37(30-39)29-36(49-42(40)19-18-41-43(49)20-21-46(41)65)11-8-6-4-3-5-7-9-27-72(70)28-10-22-53(55,56)54(57,58)59/h12-17,30-32,34,36,41-43,46,49,65-67H,3-11,18-29,33H2,1-2H3,(H,61,68)/t36-,41+,42-,43-,46?,49-,72?/m1/s1.
What are the key properties of [(7R,8S,9S,13S,14S)-17-hydroxy-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate?
[(7R,8S,9S,13S,14S)-17-hydroxy-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 1028.24 g/mol, XLogP of 10.98, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8S,9S,13S,14S)-17-hydroxy-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 171922653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).