[3-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-17-yl] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate;[3-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-17-yl] docosanoate;[3-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-17-yl] hexadecanoate;[3-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-17-yl] undecanoate;[3-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-17-yl] (E)-undec-2-enoate

C238H379F25O20S5 — CID 158415764

IUPAC[3-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-17-yl] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate;[3-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-17-yl] docosanoate;[3-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-17-yl] hexadecanoate;[3-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-17-yl] undecanoate;[3-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-17-yl] (E)-undec-2-enoate
SMILESCC(CCC(C(=O)OC1CCC2C3C(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc4C3CCC12C)C(C)CC(C)(C)C)CC(C)(C)C.CCCCCCCC/C=C/C(=O)OC1CCC2C3C(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc4C3CCC12C.CCCCCCCCCCC(=O)OC1CCC2C3C(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc4C3CCC12C.CCCCCCCCCCCCCCCC(=O)OC1CCC2C3C(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc4C3CCC12C.CCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2C3C(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc4C3CCC12C
InChIInChI=1S/C54H89F5O4S.C50H81F5O4S.C48H77F5O4S.C43H67F5O4S.C43H65F5O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-27-31-50(61)63-49-35-34-48-51-43(41-44-42-45(60)32-33-46(44)47(51)36-38-52(48,49)2)30-26-23-20-19-22-25-28-39-64(62)40-29-37-53(55,56)54(57,58)59;1-34(32-46(3,4)5)19-21-39(35(2)33-47(6,7)8)45(57)59-43-24-23-42-44-36(30-37-31-38(56)20-22-40(37)41(44)25-27-48(42,43)9)18-15-13-11-10-12-14-16-28-60(58)29-17-26-49(51,52)50(53,54)55;1-3-4-5-6-7-8-9-10-11-12-15-18-21-25-44(55)57-43-29-28-42-45-37(35-38-36-39(54)26-27-40(38)41(45)30-32-46(42,43)2)24-20-17-14-13-16-19-22-33-58(56)34-23-31-47(49,50)48(51,52)53;2*1-3-4-5-6-7-10-13-16-20-39(50)52-38-24-23-37-40-32(30-33-31-34(49)21-22-35(33)36(40)25-27-41(37,38)2)19-15-12-9-8-11-14-17-28-53(51)29-18-26-42(44,45)43(46,47)48/h32-33,42-43,47-49,51,60H,3-31,34-41H2,1-2H3;20,22,31,34-36,39,41-44,56H,10-19,21,23-30,32-33H2,1-9H3;26-27,36-37,41-43,45,54H,3-25,28-35H2,1-2H3;21-22,31-32,36-38,40,49H,3-20,23-30H2,1-2H3;16,20-22,31-32,36-38,40,49H,3-15,17-19,23-30H2,1-2H3/b;;;;20-16+
InChIKeyGZWKMRFDGABNBU-ILKJYSHLSA-N
MW4195.92 g/mol
LogP71.85
Rot. Bonds133

About [3-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-17-yl] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate;[3-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-17-yl] docosanoate;[3-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-17-yl] hexadecanoate;[3-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-17-yl] undecanoate;[3-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-17-yl] (E)-undec-2-enoate

[3-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-17-yl] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate;[3-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-17-yl] docosanoate;[3-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-17-yl] hexadecanoate;[3-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-17-yl] undecanoate;[3-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-17-yl] (E)-undec-2-enoate (PubChem CID 158415764) has the molecular formula C238H379F25O20S5 and a molecular weight of 4195.92 g/mol. Its IUPAC name is [3-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-17-yl] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate;[3-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-17-yl] docosanoate;[3-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-17-yl] hexadecanoate;[3-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-17-yl] undecanoate;[3-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-17-yl] (E)-undec-2-enoate.

Molecular Properties

Compound Name[3-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-17-yl] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate;[3-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-17-yl] docosanoate;[3-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-17-yl] hexadecanoate;[3-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-17-yl] undecanoate;[3-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-17-yl] (E)-undec-2-enoate
PubChem CID158415764
Molecular FormulaC238H379F25O20S5
Molecular Weight4195.92 g/mol
Exact Mass4192.68
IUPAC Name[3-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-17-yl] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate;[3-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-17-yl] docosanoate;[3-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-17-yl] hexadecanoate;[3-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-17-yl] undecanoate;[3-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-17-yl] (E)-undec-2-enoate
SMILESCC(CCC(C(=O)OC1CCC2C3C(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc4C3CCC12C)C(C)CC(C)(C)C)CC(C)(C)C.CCCCCCCC/C=C/C(=O)OC1CCC2C3C(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc4C3CCC12C.CCCCCCCCCCC(=O)OC1CCC2C3C(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc4C3CCC12C.CCCCCCCCCCCCCCCC(=O)OC1CCC2C3C(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc4C3CCC12C.CCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2C3C(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc4C3CCC12C
InChIInChI=1S/C54H89F5O4S.C50H81F5O4S.C48H77F5O4S.C43H67F5O4S.C43H65F5O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-27-31-50(61)63-49-35-34-48-51-43(41-44-42-45(60)32-33-46(44)47(51)36-38-52(48,49)2)30-26-23-20-19-22-25-28-39-64(62)40-29-37-53(55,56)54(57,58)59;1-34(32-46(3,4)5)19-21-39(35(2)33-47(6,7)8)45(57)59-43-24-23-42-44-36(30-37-31-38(56)20-22-40(37)41(44)25-27-48(42,43)9)18-15-13-11-10-12-14-16-28-60(58)29-17-26-49(51,52)50(53,54)55;1-3-4-5-6-7-8-9-10-11-12-15-18-21-25-44(55)57-43-29-28-42-45-37(35-38-36-39(54)26-27-40(38)41(45)30-32-46(42,43)2)24-20-17-14-13-16-19-22-33-58(56)34-23-31-47(49,50)48(51,52)53;2*1-3-4-5-6-7-10-13-16-20-39(50)52-38-24-23-37-40-32(30-33-31-34(49)21-22-35(33)36(40)25-27-41(37,38)2)19-15-12-9-8-11-14-17-28-53(51)29-18-26-42(44,45)43(46,47)48/h32-33,42-43,47-49,51,60H,3-31,34-41H2,1-2H3;20,22,31,34-36,39,41-44,56H,10-19,21,23-30,32-33H2,1-9H3;26-27,36-37,41-43,45,54H,3-25,28-35H2,1-2H3;21-22,31-32,36-38,40,49H,3-20,23-30H2,1-2H3;16,20-22,31-32,36-38,40,49H,3-15,17-19,23-30H2,1-2H3/b;;;;20-16+
InChIKeyGZWKMRFDGABNBU-ILKJYSHLSA-N
XLogP71.85
TPSA318.00 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds133
Heavy Atoms288
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004195.92
LogP ≤ 571.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [3-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-17-yl] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate;[3-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-17-yl] docosanoate;[3-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-17-yl] hexadecanoate;[3-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-17-yl] undecanoate;[3-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-17-yl] (E)-undec-2-enoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [3-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-17-yl] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate;[3-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-17-yl] docosanoate;[3-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-17-yl] hexadecanoate;[3-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-17-yl] undecanoate;[3-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-17-yl] (E)-undec-2-enoate?
The IUPAC name of [3-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-17-yl] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate;[3-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-17-yl] docosanoate;[3-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-17-yl] hexadecanoate;[3-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-17-yl] undecanoate;[3-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-17-yl] (E)-undec-2-enoate (CID 158415764) is [3-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-17-yl] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate;[3-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-17-yl] docosanoate;[3-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-17-yl] hexadecanoate;[3-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-17-yl] undecanoate;[3-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-17-yl] (E)-undec-2-enoate.
What is the SMILES notation for [3-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-17-yl] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate;[3-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-17-yl] docosanoate;[3-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-17-yl] hexadecanoate;[3-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-17-yl] undecanoate;[3-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-17-yl] (E)-undec-2-enoate?
The canonical SMILES for [3-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-17-yl] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate;[3-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-17-yl] docosanoate;[3-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-17-yl] hexadecanoate;[3-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-17-yl] undecanoate;[3-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-17-yl] (E)-undec-2-enoate is CC(CCC(C(=O)OC1CCC2C3C(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc4C3CCC12C)C(C)CC(C)(C)C)CC(C)(C)C.CCCCCCCC/C=C/C(=O)OC1CCC2C3C(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc4C3CCC12C.CCCCCCCCCCC(=O)OC1CCC2C3C(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc4C3CCC12C.CCCCCCCCCCCCCCCC(=O)OC1CCC2C3C(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc4C3CCC12C.CCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2C3C(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc4C3CCC12C.
What is the InChIKey of [3-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-17-yl] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate;[3-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-17-yl] docosanoate;[3-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-17-yl] hexadecanoate;[3-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-17-yl] undecanoate;[3-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-17-yl] (E)-undec-2-enoate?
The InChIKey is GZWKMRFDGABNBU-ILKJYSHLSA-N. The full InChI is InChI=1S/C54H89F5O4S.C50H81F5O4S.C48H77F5O4S.C43H67F5O4S.C43H65F5O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-27-31-50(61)63-49-35-34-48-51-43(41-44-42-45(60)32-33-46(44)47(51)36-38-52(48,49)2)30-26-23-20-19-22-25-28-39-64(62)40-29-37-53(55,56)54(57,58)59;1-34(32-46(3,4)5)19-21-39(35(2)33-47(6,7)8)45(57)59-43-24-23-42-44-36(30-37-31-38(56)20-22-40(37)41(44)25-27-48(42,43)9)18-15-13-11-10-12-14-16-28-60(58)29-17-26-49(51,52)50(53,54)55;1-3-4-5-6-7-8-9-10-11-12-15-18-21-25-44(55)57-43-29-28-42-45-37(35-38-36-39(54)26-27-40(38)41(45)30-32-46(42,43)2)24-20-17-14-13-16-19-22-33-58(56)34-23-31-47(49,50)48(51,52)53;2*1-3-4-5-6-7-10-13-16-20-39(50)52-38-24-23-37-40-32(30-33-31-34(49)21-22-35(33)36(40)25-27-41(37,38)2)19-15-12-9-8-11-14-17-28-53(51)29-18-26-42(44,45)43(46,47)48/h32-33,42-43,47-49,51,60H,3-31,34-41H2,1-2H3;20,22,31,34-36,39,41-44,56H,10-19,21,23-30,32-33H2,1-9H3;26-27,36-37,41-43,45,54H,3-25,28-35H2,1-2H3;21-22,31-32,36-38,40,49H,3-20,23-30H2,1-2H3;16,20-22,31-32,36-38,40,49H,3-15,17-19,23-30H2,1-2H3/b;;;;20-16+.
What are the key properties of [3-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-17-yl] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate;[3-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-17-yl] docosanoate;[3-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-17-yl] hexadecanoate;[3-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-17-yl] undecanoate;[3-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-17-yl] (E)-undec-2-enoate?
[3-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-17-yl] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate;[3-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-17-yl] docosanoate;[3-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-17-yl] hexadecanoate;[3-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-17-yl] undecanoate;[3-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-17-yl] (E)-undec-2-enoate has a molecular weight of 4195.92 g/mol, XLogP of 71.85, 133 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [3-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-17-yl] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate;[3-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-17-yl] docosanoate;[3-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-17-yl] hexadecanoate;[3-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-17-yl] undecanoate;[3-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-17-yl] (E)-undec-2-enoate is sourced from PubChem (CID 158415764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).