21-ethynyl-10,18-dimethyl-5-(4-methylphenyl)-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-ol

C37H28O2 — CID 142029099

IUPAC21-ethynyl-10,18-dimethyl-5-(4-methylphenyl)-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-ol
SMILESC#CC1(O)c2cc(C)ccc2-c2c1c1c(c3cc(C)ccc23)OC(c2ccccc2)(c2ccc(C)cc2)C=C1
InChIInChI=1S/C37H28O2/c1-5-36(38)32-22-25(4)14-18-29(32)33-28-17-13-24(3)21-31(28)35-30(34(33)36)19-20-37(39-35,26-9-7-6-8-10-26)27-15-11-23(2)12-16-27/h1,6-22,38H,2-4H3
InChIKeyGZUUGCPQNFBGTA-UHFFFAOYSA-N
MW504.63 g/mol
LogP7.96
Rot. Bonds2

About 21-ethynyl-10,18-dimethyl-5-(4-methylphenyl)-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-ol

21-ethynyl-10,18-dimethyl-5-(4-methylphenyl)-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-ol (PubChem CID 142029099) has the molecular formula C37H28O2 and a molecular weight of 504.63 g/mol. Its IUPAC name is 21-ethynyl-10,18-dimethyl-5-(4-methylphenyl)-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-ol.

Molecular Properties

Compound Name21-ethynyl-10,18-dimethyl-5-(4-methylphenyl)-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-ol
PubChem CID142029099
Molecular FormulaC37H28O2
Molecular Weight504.63 g/mol
Exact Mass504.21
IUPAC Name21-ethynyl-10,18-dimethyl-5-(4-methylphenyl)-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-ol
SMILESC#CC1(O)c2cc(C)ccc2-c2c1c1c(c3cc(C)ccc23)OC(c2ccccc2)(c2ccc(C)cc2)C=C1
InChIInChI=1S/C37H28O2/c1-5-36(38)32-22-25(4)14-18-29(32)33-28-17-13-24(3)21-31(28)35-30(34(33)36)19-20-37(39-35,26-9-7-6-8-10-26)27-15-11-23(2)12-16-27/h1,6-22,38H,2-4H3
InChIKeyGZUUGCPQNFBGTA-UHFFFAOYSA-N
XLogP7.96
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 21-ethynyl-10,18-dimethyl-5-(4-methylphenyl)-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-ol with MolForge

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Related Compounds

18,21,21-trimethyl-5-phenyl-5-(4-phenylphenyl)-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
CID 170015510
10-fluoro-18,21,21-trimethyl-5,5-diphenyl-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
CID 170328692
CID 174145271
CID 174145271
10-fluoro-18,21,21-trimethyl-5-(4-methylsulfanylphenyl)-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-nonaene
CID 170328747
N,N-diphenyl-4-(18,21,21-trimethyl-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-nonaen-5-yl)aniline
CID 170015507
10-fluoro-18,21,21-trimethyl-5-phenyl-5-(4-phenylsulfanylphenyl)-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
CID 170328801
5,5-bis(4-methylphenyl)-1',1'-diphenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]
CID 122674494
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
4-[4-(18,21,21-trimethyl-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-nonaen-5-yl)phenyl]morpholine
CID 142468683
5-fluoranthen-3-yl-18,21,21-trimethyl-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
CID 170015518
5-(4-methoxyphenyl)-18,21,21-trimethyl-5-(4-phenoxyphenyl)-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
CID 170015401
4-[4-(5'-tert-butyl-10,18-dimethyl-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-21,2'-benzo[h]chromene]-5-yl)phenyl]morpholine
CID 22889072

Frequently Asked Questions

What is the IUPAC name of 21-ethynyl-10,18-dimethyl-5-(4-methylphenyl)-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-ol?
The IUPAC name of 21-ethynyl-10,18-dimethyl-5-(4-methylphenyl)-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-ol (CID 142029099) is 21-ethynyl-10,18-dimethyl-5-(4-methylphenyl)-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-ol.
What is the SMILES notation for 21-ethynyl-10,18-dimethyl-5-(4-methylphenyl)-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-ol?
The canonical SMILES for 21-ethynyl-10,18-dimethyl-5-(4-methylphenyl)-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-ol is C#CC1(O)c2cc(C)ccc2-c2c1c1c(c3cc(C)ccc23)OC(c2ccccc2)(c2ccc(C)cc2)C=C1.
What is the InChIKey of 21-ethynyl-10,18-dimethyl-5-(4-methylphenyl)-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-ol?
The InChIKey is GZUUGCPQNFBGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28O2/c1-5-36(38)32-22-25(4)14-18-29(32)33-28-17-13-24(3)21-31(28)35-30(34(33)36)19-20-37(39-35,26-9-7-6-8-10-26)27-15-11-23(2)12-16-27/h1,6-22,38H,2-4H3.
What are the key properties of 21-ethynyl-10,18-dimethyl-5-(4-methylphenyl)-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-ol?
21-ethynyl-10,18-dimethyl-5-(4-methylphenyl)-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-ol has a molecular weight of 504.63 g/mol, XLogP of 7.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 21-ethynyl-10,18-dimethyl-5-(4-methylphenyl)-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-ol is sourced from PubChem (CID 142029099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).