[5-(4-butoxyphenyl)-18-isocyano-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(20),16,18-nonaen-11-yl]methanol

C42H39NO5 — CID 58184587

IUPAC[5-(4-butoxyphenyl)-18-isocyano-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(20),16,18-nonaen-11-yl]methanol
SMILES[C-]#[N+]c1ccc2c(c1)C(C)(C)c1c3c(c4cc(OC)c(CO)cc4c1-2)OC(c1ccc(OC)cc1)(c1ccc(OCCCC)cc1)C=C3
InChIInChI=1S/C42H39NO5/c1-7-8-21-47-31-16-11-28(12-17-31)42(27-9-14-30(45-5)15-10-27)20-19-33-39-38(32-18-13-29(43-4)23-36(32)41(39,2)3)34-22-26(25-44)37(46-6)24-35(34)40(33)48-42/h9-20,22-24,44H,7-8,21,25H2,1-3,5-6H3
InChIKeyHJEZKMCLOCXZHF-UHFFFAOYSA-N
MW637.78 g/mol
LogP9.73
Rot. Bonds9

About [5-(4-butoxyphenyl)-18-isocyano-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(20),16,18-nonaen-11-yl]methanol

[5-(4-butoxyphenyl)-18-isocyano-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(20),16,18-nonaen-11-yl]methanol (PubChem CID 58184587) has the molecular formula C42H39NO5 and a molecular weight of 637.78 g/mol. Its IUPAC name is [5-(4-butoxyphenyl)-18-isocyano-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(20),16,18-nonaen-11-yl]methanol.

Molecular Properties

Compound Name[5-(4-butoxyphenyl)-18-isocyano-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(20),16,18-nonaen-11-yl]methanol
PubChem CID58184587
Molecular FormulaC42H39NO5
Molecular Weight637.78 g/mol
Exact Mass637.28
IUPAC Name[5-(4-butoxyphenyl)-18-isocyano-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(20),16,18-nonaen-11-yl]methanol
SMILES[C-]#[N+]c1ccc2c(c1)C(C)(C)c1c3c(c4cc(OC)c(CO)cc4c1-2)OC(c1ccc(OC)cc1)(c1ccc(OCCCC)cc1)C=C3
InChIInChI=1S/C42H39NO5/c1-7-8-21-47-31-16-11-28(12-17-31)42(27-9-14-30(45-5)15-10-27)20-19-33-39-38(32-18-13-29(43-4)23-36(32)41(39,2)3)34-22-26(25-44)37(46-6)24-35(34)40(33)48-42/h9-20,22-24,44H,7-8,21,25H2,1-3,5-6H3
InChIKeyHJEZKMCLOCXZHF-UHFFFAOYSA-N
XLogP9.73
TPSA61.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.78
LogP ≤ 59.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(4-butoxyphenyl)-18-isocyano-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(20),16,18-nonaen-11-yl]methanol?
The IUPAC name of [5-(4-butoxyphenyl)-18-isocyano-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(20),16,18-nonaen-11-yl]methanol (CID 58184587) is [5-(4-butoxyphenyl)-18-isocyano-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(20),16,18-nonaen-11-yl]methanol.
What is the SMILES notation for [5-(4-butoxyphenyl)-18-isocyano-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(20),16,18-nonaen-11-yl]methanol?
The canonical SMILES for [5-(4-butoxyphenyl)-18-isocyano-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(20),16,18-nonaen-11-yl]methanol is [C-]#[N+]c1ccc2c(c1)C(C)(C)c1c3c(c4cc(OC)c(CO)cc4c1-2)OC(c1ccc(OC)cc1)(c1ccc(OCCCC)cc1)C=C3.
What is the InChIKey of [5-(4-butoxyphenyl)-18-isocyano-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(20),16,18-nonaen-11-yl]methanol?
The InChIKey is HJEZKMCLOCXZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39NO5/c1-7-8-21-47-31-16-11-28(12-17-31)42(27-9-14-30(45-5)15-10-27)20-19-33-39-38(32-18-13-29(43-4)23-36(32)41(39,2)3)34-22-26(25-44)37(46-6)24-35(34)40(33)48-42/h9-20,22-24,44H,7-8,21,25H2,1-3,5-6H3.
What are the key properties of [5-(4-butoxyphenyl)-18-isocyano-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(20),16,18-nonaen-11-yl]methanol?
[5-(4-butoxyphenyl)-18-isocyano-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(20),16,18-nonaen-11-yl]methanol has a molecular weight of 637.78 g/mol, XLogP of 9.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-butoxyphenyl)-18-isocyano-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(20),16,18-nonaen-11-yl]methanol is sourced from PubChem (CID 58184587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).