13-butyl-18-[4-(2,6-dimethylpiperidin-1-yl)phenyl]-23-methoxy-18-phenyl-19-oxa-9-thiahexacyclo[12.12.0.02,7.08,12.015,20.021,26]hexacosa-1(14),2,4,6,8(12),10,15(20),16,21(26),22,24-undecaen-13-ol

C48H47NO3S — CID 59480268

IUPAC13-butyl-18-[4-(2,6-dimethylpiperidin-1-yl)phenyl]-23-methoxy-18-phenyl-19-oxa-9-thiahexacyclo[12.12.0.02,7.08,12.015,20.021,26]hexacosa-1(14),2,4,6,8(12),10,15(20),16,21(26),22,24-undecaen-13-ol
SMILESCCCCC1(O)c2ccsc2-c2ccccc2-c2c1c1c(c3cc(OC)ccc23)OC(c2ccccc2)(c2ccc(N3C(C)CCCC3C)cc2)C=C1
InChIInChI=1S/C48H47NO3S/c1-5-6-27-47(50)42-26-29-53-46(42)39-18-11-10-17-37(39)43-38-24-23-36(51-4)30-41(38)45-40(44(43)47)25-28-48(52-45,33-15-8-7-9-16-33)34-19-21-35(22-20-34)49-31(2)13-12-14-32(49)3/h7-11,15-26,28-32,50H,5-6,12-14,27H2,1-4H3
InChIKeyRZLOISGLBHDAQR-UHFFFAOYSA-N
MW717.98 g/mol
LogP12.10
Rot. Bonds7

About 13-butyl-18-[4-(2,6-dimethylpiperidin-1-yl)phenyl]-23-methoxy-18-phenyl-19-oxa-9-thiahexacyclo[12.12.0.02,7.08,12.015,20.021,26]hexacosa-1(14),2,4,6,8(12),10,15(20),16,21(26),22,24-undecaen-13-ol

13-butyl-18-[4-(2,6-dimethylpiperidin-1-yl)phenyl]-23-methoxy-18-phenyl-19-oxa-9-thiahexacyclo[12.12.0.02,7.08,12.015,20.021,26]hexacosa-1(14),2,4,6,8(12),10,15(20),16,21(26),22,24-undecaen-13-ol (PubChem CID 59480268) has the molecular formula C48H47NO3S and a molecular weight of 717.98 g/mol. Its IUPAC name is 13-butyl-18-[4-(2,6-dimethylpiperidin-1-yl)phenyl]-23-methoxy-18-phenyl-19-oxa-9-thiahexacyclo[12.12.0.02,7.08,12.015,20.021,26]hexacosa-1(14),2,4,6,8(12),10,15(20),16,21(26),22,24-undecaen-13-ol.

Molecular Properties

Compound Name13-butyl-18-[4-(2,6-dimethylpiperidin-1-yl)phenyl]-23-methoxy-18-phenyl-19-oxa-9-thiahexacyclo[12.12.0.02,7.08,12.015,20.021,26]hexacosa-1(14),2,4,6,8(12),10,15(20),16,21(26),22,24-undecaen-13-ol
PubChem CID59480268
Molecular FormulaC48H47NO3S
Molecular Weight717.98 g/mol
Exact Mass717.33
IUPAC Name13-butyl-18-[4-(2,6-dimethylpiperidin-1-yl)phenyl]-23-methoxy-18-phenyl-19-oxa-9-thiahexacyclo[12.12.0.02,7.08,12.015,20.021,26]hexacosa-1(14),2,4,6,8(12),10,15(20),16,21(26),22,24-undecaen-13-ol
SMILESCCCCC1(O)c2ccsc2-c2ccccc2-c2c1c1c(c3cc(OC)ccc23)OC(c2ccccc2)(c2ccc(N3C(C)CCCC3C)cc2)C=C1
InChIInChI=1S/C48H47NO3S/c1-5-6-27-47(50)42-26-29-53-46(42)39-18-11-10-17-37(39)43-38-24-23-36(51-4)30-41(38)45-40(44(43)47)25-28-48(52-45,33-15-8-7-9-16-33)34-19-21-35(22-20-34)49-31(2)13-12-14-32(49)3/h7-11,15-26,28-32,50H,5-6,12-14,27H2,1-4H3
InChIKeyRZLOISGLBHDAQR-UHFFFAOYSA-N
XLogP12.10
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.98
LogP ≤ 512.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 13-butyl-18-[4-(2,6-dimethylpiperidin-1-yl)phenyl]-23-methoxy-18-phenyl-19-oxa-9-thiahexacyclo[12.12.0.02,7.08,12.015,20.021,26]hexacosa-1(14),2,4,6,8(12),10,15(20),16,21(26),22,24-undecaen-13-ol with MolForge

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Related Compounds

4-[4-(10,18-dimethoxy-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene-21,9'-bicyclo[3.3.1]nonane]-5-yl)phenyl]morpholine
CID 20721578
18-methoxy-5,5-bis(4-methoxyphenyl)-10-methyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-21-ol
CID 67476635
5-(4-butoxyphenyl)-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene
CID 90343313
21-ethyl-10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-ol
CID 21014762
21,21-diethyl-10-methoxy-5-naphthalen-2-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene
CID 169307146
21,21-diethyl-5,5-bis(4-methoxyphenyl)-10-phenoxy-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene
CID 169307143
18-(hydroxymethyl)-5,5-bis(4-methoxyphenyl)-10-methyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-21-ol
CID 140853244
21,21-diethyl-5-(4-methoxyphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene
CID 169306994
2-[2-[[10,18-dimethoxy-5-(4-methoxyphenyl)-21-methyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-21-yl]oxy]ethoxy]ethanol
CID 58596282
4-[4-[10-methoxy-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-5-yl]phenyl]morpholine
CID 122381778
21-ethyl-10-methoxy-5,5-bis(4-methoxyphenyl)-11-morpholin-4-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-ol
CID 68870387
[4-[4-[21-ethyl-21-hydroxy-10-methoxy-5-phenyl-5-(4-pyrrolidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperazin-1-yl]phenyl] 4-hexylbenzoate
CID 87229325

Frequently Asked Questions

What is the IUPAC name of 13-butyl-18-[4-(2,6-dimethylpiperidin-1-yl)phenyl]-23-methoxy-18-phenyl-19-oxa-9-thiahexacyclo[12.12.0.02,7.08,12.015,20.021,26]hexacosa-1(14),2,4,6,8(12),10,15(20),16,21(26),22,24-undecaen-13-ol?
The IUPAC name of 13-butyl-18-[4-(2,6-dimethylpiperidin-1-yl)phenyl]-23-methoxy-18-phenyl-19-oxa-9-thiahexacyclo[12.12.0.02,7.08,12.015,20.021,26]hexacosa-1(14),2,4,6,8(12),10,15(20),16,21(26),22,24-undecaen-13-ol (CID 59480268) is 13-butyl-18-[4-(2,6-dimethylpiperidin-1-yl)phenyl]-23-methoxy-18-phenyl-19-oxa-9-thiahexacyclo[12.12.0.02,7.08,12.015,20.021,26]hexacosa-1(14),2,4,6,8(12),10,15(20),16,21(26),22,24-undecaen-13-ol.
What is the SMILES notation for 13-butyl-18-[4-(2,6-dimethylpiperidin-1-yl)phenyl]-23-methoxy-18-phenyl-19-oxa-9-thiahexacyclo[12.12.0.02,7.08,12.015,20.021,26]hexacosa-1(14),2,4,6,8(12),10,15(20),16,21(26),22,24-undecaen-13-ol?
The canonical SMILES for 13-butyl-18-[4-(2,6-dimethylpiperidin-1-yl)phenyl]-23-methoxy-18-phenyl-19-oxa-9-thiahexacyclo[12.12.0.02,7.08,12.015,20.021,26]hexacosa-1(14),2,4,6,8(12),10,15(20),16,21(26),22,24-undecaen-13-ol is CCCCC1(O)c2ccsc2-c2ccccc2-c2c1c1c(c3cc(OC)ccc23)OC(c2ccccc2)(c2ccc(N3C(C)CCCC3C)cc2)C=C1.
What is the InChIKey of 13-butyl-18-[4-(2,6-dimethylpiperidin-1-yl)phenyl]-23-methoxy-18-phenyl-19-oxa-9-thiahexacyclo[12.12.0.02,7.08,12.015,20.021,26]hexacosa-1(14),2,4,6,8(12),10,15(20),16,21(26),22,24-undecaen-13-ol?
The InChIKey is RZLOISGLBHDAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H47NO3S/c1-5-6-27-47(50)42-26-29-53-46(42)39-18-11-10-17-37(39)43-38-24-23-36(51-4)30-41(38)45-40(44(43)47)25-28-48(52-45,33-15-8-7-9-16-33)34-19-21-35(22-20-34)49-31(2)13-12-14-32(49)3/h7-11,15-26,28-32,50H,5-6,12-14,27H2,1-4H3.
What are the key properties of 13-butyl-18-[4-(2,6-dimethylpiperidin-1-yl)phenyl]-23-methoxy-18-phenyl-19-oxa-9-thiahexacyclo[12.12.0.02,7.08,12.015,20.021,26]hexacosa-1(14),2,4,6,8(12),10,15(20),16,21(26),22,24-undecaen-13-ol?
13-butyl-18-[4-(2,6-dimethylpiperidin-1-yl)phenyl]-23-methoxy-18-phenyl-19-oxa-9-thiahexacyclo[12.12.0.02,7.08,12.015,20.021,26]hexacosa-1(14),2,4,6,8(12),10,15(20),16,21(26),22,24-undecaen-13-ol has a molecular weight of 717.98 g/mol, XLogP of 12.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-butyl-18-[4-(2,6-dimethylpiperidin-1-yl)phenyl]-23-methoxy-18-phenyl-19-oxa-9-thiahexacyclo[12.12.0.02,7.08,12.015,20.021,26]hexacosa-1(14),2,4,6,8(12),10,15(20),16,21(26),22,24-undecaen-13-ol is sourced from PubChem (CID 59480268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).