[18-isocyano-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-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

C39H33NO4 — CID 58184557

IUPAC[18-isocyano-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-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(C)cc1)(c1ccc(OC)cc1)C=C3
InChIInChI=1S/C39H33NO4/c1-23-7-9-25(10-8-23)39(26-11-14-28(42-5)15-12-26)18-17-30-36-35(29-16-13-27(40-4)20-33(29)38(36,2)3)31-19-24(22-41)34(43-6)21-32(31)37(30)44-39/h7-21,41H,22H2,1-3,5-6H3
InChIKeyGMZLPPFLRBGLSO-UHFFFAOYSA-N
MW579.70 g/mol
LogP8.86
Rot. Bonds5

About [18-isocyano-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-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

[18-isocyano-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-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 58184557) has the molecular formula C39H33NO4 and a molecular weight of 579.70 g/mol. Its IUPAC name is [18-isocyano-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-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[18-isocyano-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-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 CID58184557
Molecular FormulaC39H33NO4
Molecular Weight579.70 g/mol
Exact Mass579.24
IUPAC Name[18-isocyano-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-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(C)cc1)(c1ccc(OC)cc1)C=C3
InChIInChI=1S/C39H33NO4/c1-23-7-9-25(10-8-23)39(26-11-14-28(42-5)15-12-26)18-17-30-36-35(29-16-13-27(40-4)20-33(29)38(36,2)3)31-19-24(22-41)34(43-6)21-32(31)37(30)44-39/h7-21,41H,22H2,1-3,5-6H3
InChIKeyGMZLPPFLRBGLSO-UHFFFAOYSA-N
XLogP8.86
TPSA52.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.70
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [18-isocyano-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-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 [18-isocyano-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-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 58184557) is [18-isocyano-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-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 [18-isocyano-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-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 [18-isocyano-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-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(C)cc1)(c1ccc(OC)cc1)C=C3.
What is the InChIKey of [18-isocyano-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-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 GMZLPPFLRBGLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33NO4/c1-23-7-9-25(10-8-23)39(26-11-14-28(42-5)15-12-26)18-17-30-36-35(29-16-13-27(40-4)20-33(29)38(36,2)3)31-19-24(22-41)34(43-6)21-32(31)37(30)44-39/h7-21,41H,22H2,1-3,5-6H3.
What are the key properties of [18-isocyano-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-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?
[18-isocyano-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-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 579.70 g/mol, XLogP of 8.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [18-isocyano-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-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 58184557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).