10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-ol

C41H33F6NO4 — CID 87317298

IUPAC10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-ol
SMILESCOc1cc2c3c(c4c(c2cc1O)-c1cc(C(F)(F)F)cc(C(F)(F)F)c1C4(C)C)C=CC(c1ccccc1)(c1ccc(N2CCOCC2)cc1)O3
InChIInChI=1S/C41H33F6NO4/c1-38(2)35-30(19-25(40(42,43)44)20-31(35)41(45,46)47)34-28-21-32(49)33(50-3)22-29(28)37-27(36(34)38)13-14-39(52-37,23-7-5-4-6-8-23)24-9-11-26(12-10-24)48-15-17-51-18-16-48/h4-14,19-22,49H,15-18H2,1-3H3
InChIKeyFSEMUCLRWIKEHN-UHFFFAOYSA-N
MW717.71 g/mol
LogP10.08
Rot. Bonds4

About 10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-ol

10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-ol (PubChem CID 87317298) has the molecular formula C41H33F6NO4 and a molecular weight of 717.71 g/mol. Its IUPAC name is 10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-ol.

Molecular Properties

Compound Name10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-ol
PubChem CID87317298
Molecular FormulaC41H33F6NO4
Molecular Weight717.71 g/mol
Exact Mass717.23
IUPAC Name10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-ol
SMILESCOc1cc2c3c(c4c(c2cc1O)-c1cc(C(F)(F)F)cc(C(F)(F)F)c1C4(C)C)C=CC(c1ccccc1)(c1ccc(N2CCOCC2)cc1)O3
InChIInChI=1S/C41H33F6NO4/c1-38(2)35-30(19-25(40(42,43)44)20-31(35)41(45,46)47)34-28-21-32(49)33(50-3)22-29(28)37-27(36(34)38)13-14-39(52-37,23-7-5-4-6-8-23)24-9-11-26(12-10-24)48-15-17-51-18-16-48/h4-14,19-22,49H,15-18H2,1-3H3
InChIKeyFSEMUCLRWIKEHN-UHFFFAOYSA-N
XLogP10.08
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.71
LogP ≤ 510.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-ol with MolForge

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Related Compounds

4-[4-(10-methoxy-21,21-dimethyl-11-morpholin-4-yl-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-nonaen-5-yl)phenyl]morpholine
CID 168851518
4-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-11-piperidin-1-yl-18-[2-(trifluoromethyl)phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenol
CID 122579386
10,11-dimethoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-18-carbonitrile
CID 169307240
4-[4-[10-methoxy-21,21-dimethyl-5-(4-methylphenyl)-11-piperidin-1-yl-18-[2-(trifluoromethyl)phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]morpholine
CID 122576991
4-[4-[21,21-dimethyl-5-phenyl-18-[2-(trifluoromethyl)phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]morpholine
CID 66935313
1-[4-[10,11-dimethoxy-21,21-dimethyl-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-5-yl]phenyl]pyrrolidine
CID 167163820
[4-[4-[5,5-bis(4-hydroxyphenyl)-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 3-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 162545559
4-[10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-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]morpholine
CID 66935735
4-[4-[24,25-dimethoxy-19-(4-methoxyphenyl)-3',3'-dimethylspiro[20-oxahexacyclo[13.12.0.02,7.08,13.016,21.022,27]heptacosa-1(15),2,4,6,8,10,12,16(21),17,22,24,26-dodecaene-14,1'-cyclobutane]-19-yl]phenyl]morpholine
CID 59480281
4-[4-[21,21-diethyl-10,11-dimethoxy-5-(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-5-yl]phenyl]morpholine
CID 168851743
4-[4-[10-methoxy-5-(4-methoxyphenyl)-18,21,21-trimethyl-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(20),16,18-nonaen-5-yl]phenyl]morpholine
CID 170015708
5,5-bis(4-butoxyphenyl)-9-chloro-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-ol
CID 88536960

Frequently Asked Questions

What is the IUPAC name of 10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-ol?
The IUPAC name of 10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-ol (CID 87317298) is 10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-ol.
What is the SMILES notation for 10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-ol?
The canonical SMILES for 10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-ol is COc1cc2c3c(c4c(c2cc1O)-c1cc(C(F)(F)F)cc(C(F)(F)F)c1C4(C)C)C=CC(c1ccccc1)(c1ccc(N2CCOCC2)cc1)O3.
What is the InChIKey of 10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-ol?
The InChIKey is FSEMUCLRWIKEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33F6NO4/c1-38(2)35-30(19-25(40(42,43)44)20-31(35)41(45,46)47)34-28-21-32(49)33(50-3)22-29(28)37-27(36(34)38)13-14-39(52-37,23-7-5-4-6-8-23)24-9-11-26(12-10-24)48-15-17-51-18-16-48/h4-14,19-22,49H,15-18H2,1-3H3.
What are the key properties of 10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-ol?
10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-ol has a molecular weight of 717.71 g/mol, XLogP of 10.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-ol is sourced from PubChem (CID 87317298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).