[17-hydroxy-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] 4-[2-[[(13Z)-18-carbamoyloxy-8,24-dihydroxy-2-methoxy-4,13,19,21-tetramethyl-12-oxo-22,23-dioxa-11-azatricyclo[15.4.2.16,10]tetracosa-6(24),7,9,13,15,19-hexaen-7-yl]imino]ethyl]piperazine-1-carboxylate

C66H92F5N5O12S — CID 123817405

IUPAC[17-hydroxy-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] 4-[2-[[(13Z)-18-carbamoyloxy-8,24-dihydroxy-2-methoxy-4,13,19,21-tetramethyl-12-oxo-22,23-dioxa-11-azatricyclo[15.4.2.16,10]tetracosa-6(24),7,9,13,15,19-hexaen-7-yl]imino]ethyl]piperazine-1-carboxylate
SMILESCOC1CC(C)Cc2c(O)c(cc(O)c2/N=C\CN2CCN(C(=O)Oc3ccc4c(c3)CC(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)C3C4CCC4(C)C(O)CCC34)CC2)NC(=O)/C(C)=C\C=CC2OOC1C(C)C=C(C)C2OC(N)=O
InChIInChI=1S/C66H92F5N5O12S/c1-40-34-49-57(52(77)39-51(58(49)79)74-61(80)41(2)16-14-18-53-59(86-62(72)81)42(3)36-43(4)60(88-87-53)54(35-40)84-6)73-26-27-75-28-30-76(31-29-75)63(82)85-46-19-20-47-45(38-46)37-44(56-48(47)23-25-64(5)50(56)21-22-55(64)78)17-12-10-8-7-9-11-13-32-89(83)33-15-24-65(67,68)66(69,70)71/h14,16,18-20,26,36,38-40,43-44,48,50,53-56,59-60,77-79H,7-13,15,17,21-25,27-35,37H2,1-6H3,(H2,72,81)(H,74,80)/b18-14?,41-16-,42-36?,73-26-
InChIKeyJTVRIZGGXLVUQI-XURBNFDESA-N
MW1274.54 g/mol
LogP12.69
Rot. Bonds20

About [17-hydroxy-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] 4-[2-[[(13Z)-18-carbamoyloxy-8,24-dihydroxy-2-methoxy-4,13,19,21-tetramethyl-12-oxo-22,23-dioxa-11-azatricyclo[15.4.2.16,10]tetracosa-6(24),7,9,13,15,19-hexaen-7-yl]imino]ethyl]piperazine-1-carboxylate

[17-hydroxy-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] 4-[2-[[(13Z)-18-carbamoyloxy-8,24-dihydroxy-2-methoxy-4,13,19,21-tetramethyl-12-oxo-22,23-dioxa-11-azatricyclo[15.4.2.16,10]tetracosa-6(24),7,9,13,15,19-hexaen-7-yl]imino]ethyl]piperazine-1-carboxylate (PubChem CID 123817405) has the molecular formula C66H92F5N5O12S and a molecular weight of 1274.54 g/mol. Its IUPAC name is [17-hydroxy-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] 4-[2-[[(13Z)-18-carbamoyloxy-8,24-dihydroxy-2-methoxy-4,13,19,21-tetramethyl-12-oxo-22,23-dioxa-11-azatricyclo[15.4.2.16,10]tetracosa-6(24),7,9,13,15,19-hexaen-7-yl]imino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[17-hydroxy-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] 4-[2-[[(13Z)-18-carbamoyloxy-8,24-dihydroxy-2-methoxy-4,13,19,21-tetramethyl-12-oxo-22,23-dioxa-11-azatricyclo[15.4.2.16,10]tetracosa-6(24),7,9,13,15,19-hexaen-7-yl]imino]ethyl]piperazine-1-carboxylate
PubChem CID123817405
Molecular FormulaC66H92F5N5O12S
Molecular Weight1274.54 g/mol
Exact Mass1273.64
IUPAC Name[17-hydroxy-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] 4-[2-[[(13Z)-18-carbamoyloxy-8,24-dihydroxy-2-methoxy-4,13,19,21-tetramethyl-12-oxo-22,23-dioxa-11-azatricyclo[15.4.2.16,10]tetracosa-6(24),7,9,13,15,19-hexaen-7-yl]imino]ethyl]piperazine-1-carboxylate
SMILESCOC1CC(C)Cc2c(O)c(cc(O)c2/N=C\CN2CCN(C(=O)Oc3ccc4c(c3)CC(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)C3C4CCC4(C)C(O)CCC34)CC2)NC(=O)/C(C)=C\C=CC2OOC1C(C)C=C(C)C2OC(N)=O
InChIInChI=1S/C66H92F5N5O12S/c1-40-34-49-57(52(77)39-51(58(49)79)74-61(80)41(2)16-14-18-53-59(86-62(72)81)42(3)36-43(4)60(88-87-53)54(35-40)84-6)73-26-27-75-28-30-76(31-29-75)63(82)85-46-19-20-47-45(38-46)37-44(56-48(47)23-25-64(5)50(56)21-22-55(64)78)17-12-10-8-7-9-11-13-32-89(83)33-15-24-65(67,68)66(69,70)71/h14,16,18-20,26,36,38-40,43-44,48,50,53-56,59-60,77-79H,7-13,15,17,21-25,27-35,37H2,1-6H3,(H2,72,81)(H,74,80)/b18-14?,41-16-,42-36?,73-26-
InChIKeyJTVRIZGGXLVUQI-XURBNFDESA-N
XLogP12.69
TPSA232.01 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001274.54
LogP ≤ 512.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [17-hydroxy-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] 4-[2-[[(13Z)-18-carbamoyloxy-8,24-dihydroxy-2-methoxy-4,13,19,21-tetramethyl-12-oxo-22,23-dioxa-11-azatricyclo[15.4.2.16,10]tetracosa-6(24),7,9,13,15,19-hexaen-7-yl]imino]ethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

[(7R,8R,9S,13S,14S,17S)-17-hydroxy-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] 4-(3-oxomorpholin-4-yl)piperidine-1-carboxylate
CID 175914900
[17-hydroxy-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] 4-pyrrolidin-1-ylpiperidine-1-carboxylate
CID 170160017
[(7R,8R,9S,13S,14S,17S)-17-hydroxy-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] 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 136501639
[(7R,8R,9S,13S,14S,17S)-17-hydroxy-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] 2-pyrrolidin-1-ylacetate;hydrochloride
CID 162348897
[(8S,9S,12S,13R,14S,16R)-19-[3-[3-[[(8R,9R,12R,13S,14R,16S)-9-carbamoyloxy-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]imino]propyl-(111C)methylamino]propylideneamino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
CID 91485601
[(1S,2S,4R,17S,18S)-7-[2-(dimethylamino)ethylideneamino]-8,20,24-trihydroxy-2,17-dimethoxy-4,13,22-trimethyl-12-oxo-21-oxa-11-azatricyclo[17.2.2.16,10]tetracosa-6(24),7,9,13,15,19(23)-hexaen-18-yl] carbamate
CID 91444979
[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5-tetrafluorohexylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 170265953
5-[[(7R,8R,9S,13S,14S,17S)-17-hydroxy-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]-5-oxopentanoic acid
CID 162348891
(7R,8R,9S,13S,14R,17S)-13-methyl-7-[9-[(S)-4,4,5,5,5-pentafluoropentylsulfinyl]nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 125117280
(7S,8S,9S,13S,14S,17R)-13-methyl-7-[9-[(S)-4,4,5,5,5-pentafluoropentylsulfinyl]nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124840303
(7R,8R,13S,14R)-13-methyl-7-[9-[(S)-4,4,5,5,5-pentafluoropentylsulfinyl]nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 155301605
(7R,9S,13R,14S)-3-fluorosulfonyloxy-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 138701702

Frequently Asked Questions

What is the IUPAC name of [17-hydroxy-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] 4-[2-[[(13Z)-18-carbamoyloxy-8,24-dihydroxy-2-methoxy-4,13,19,21-tetramethyl-12-oxo-22,23-dioxa-11-azatricyclo[15.4.2.16,10]tetracosa-6(24),7,9,13,15,19-hexaen-7-yl]imino]ethyl]piperazine-1-carboxylate?
The IUPAC name of [17-hydroxy-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] 4-[2-[[(13Z)-18-carbamoyloxy-8,24-dihydroxy-2-methoxy-4,13,19,21-tetramethyl-12-oxo-22,23-dioxa-11-azatricyclo[15.4.2.16,10]tetracosa-6(24),7,9,13,15,19-hexaen-7-yl]imino]ethyl]piperazine-1-carboxylate (CID 123817405) is [17-hydroxy-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] 4-[2-[[(13Z)-18-carbamoyloxy-8,24-dihydroxy-2-methoxy-4,13,19,21-tetramethyl-12-oxo-22,23-dioxa-11-azatricyclo[15.4.2.16,10]tetracosa-6(24),7,9,13,15,19-hexaen-7-yl]imino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for [17-hydroxy-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] 4-[2-[[(13Z)-18-carbamoyloxy-8,24-dihydroxy-2-methoxy-4,13,19,21-tetramethyl-12-oxo-22,23-dioxa-11-azatricyclo[15.4.2.16,10]tetracosa-6(24),7,9,13,15,19-hexaen-7-yl]imino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for [17-hydroxy-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] 4-[2-[[(13Z)-18-carbamoyloxy-8,24-dihydroxy-2-methoxy-4,13,19,21-tetramethyl-12-oxo-22,23-dioxa-11-azatricyclo[15.4.2.16,10]tetracosa-6(24),7,9,13,15,19-hexaen-7-yl]imino]ethyl]piperazine-1-carboxylate is COC1CC(C)Cc2c(O)c(cc(O)c2/N=C\CN2CCN(C(=O)Oc3ccc4c(c3)CC(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)C3C4CCC4(C)C(O)CCC34)CC2)NC(=O)/C(C)=C\C=CC2OOC1C(C)C=C(C)C2OC(N)=O.
What is the InChIKey of [17-hydroxy-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] 4-[2-[[(13Z)-18-carbamoyloxy-8,24-dihydroxy-2-methoxy-4,13,19,21-tetramethyl-12-oxo-22,23-dioxa-11-azatricyclo[15.4.2.16,10]tetracosa-6(24),7,9,13,15,19-hexaen-7-yl]imino]ethyl]piperazine-1-carboxylate?
The InChIKey is JTVRIZGGXLVUQI-XURBNFDESA-N. The full InChI is InChI=1S/C66H92F5N5O12S/c1-40-34-49-57(52(77)39-51(58(49)79)74-61(80)41(2)16-14-18-53-59(86-62(72)81)42(3)36-43(4)60(88-87-53)54(35-40)84-6)73-26-27-75-28-30-76(31-29-75)63(82)85-46-19-20-47-45(38-46)37-44(56-48(47)23-25-64(5)50(56)21-22-55(64)78)17-12-10-8-7-9-11-13-32-89(83)33-15-24-65(67,68)66(69,70)71/h14,16,18-20,26,36,38-40,43-44,48,50,53-56,59-60,77-79H,7-13,15,17,21-25,27-35,37H2,1-6H3,(H2,72,81)(H,74,80)/b18-14?,41-16-,42-36?,73-26-.
What are the key properties of [17-hydroxy-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] 4-[2-[[(13Z)-18-carbamoyloxy-8,24-dihydroxy-2-methoxy-4,13,19,21-tetramethyl-12-oxo-22,23-dioxa-11-azatricyclo[15.4.2.16,10]tetracosa-6(24),7,9,13,15,19-hexaen-7-yl]imino]ethyl]piperazine-1-carboxylate?
[17-hydroxy-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] 4-[2-[[(13Z)-18-carbamoyloxy-8,24-dihydroxy-2-methoxy-4,13,19,21-tetramethyl-12-oxo-22,23-dioxa-11-azatricyclo[15.4.2.16,10]tetracosa-6(24),7,9,13,15,19-hexaen-7-yl]imino]ethyl]piperazine-1-carboxylate has a molecular weight of 1274.54 g/mol, XLogP of 12.69, 20 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [17-hydroxy-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] 4-[2-[[(13Z)-18-carbamoyloxy-8,24-dihydroxy-2-methoxy-4,13,19,21-tetramethyl-12-oxo-22,23-dioxa-11-azatricyclo[15.4.2.16,10]tetracosa-6(24),7,9,13,15,19-hexaen-7-yl]imino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 123817405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).