[18-isocyano-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(13),9,11,15(20),16,18-nonaen-11-yl]methanol

C39H33NO5 — CID 58184602

IUPAC[18-isocyano-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(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(OC)cc1)C=C3
InChIInChI=1S/C39H33NO5/c1-38(2)33-20-26(40-3)11-16-29(33)35-31-19-23(22-41)34(44-6)21-32(31)37-30(36(35)38)17-18-39(45-37,24-7-12-27(42-4)13-8-24)25-9-14-28(43-5)15-10-25/h7-21,41H,22H2,1-2,4-6H3
InChIKeyAMDCTWJIKRLCGW-UHFFFAOYSA-N
MW595.70 g/mol
LogP8.56
Rot. Bonds6

About [18-isocyano-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(13),9,11,15(20),16,18-nonaen-11-yl]methanol

[18-isocyano-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(13),9,11,15(20),16,18-nonaen-11-yl]methanol (PubChem CID 58184602) has the molecular formula C39H33NO5 and a molecular weight of 595.70 g/mol. Its IUPAC name is [18-isocyano-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(13),9,11,15(20),16,18-nonaen-11-yl]methanol.

Molecular Properties

Compound Name[18-isocyano-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(13),9,11,15(20),16,18-nonaen-11-yl]methanol
PubChem CID58184602
Molecular FormulaC39H33NO5
Molecular Weight595.70 g/mol
Exact Mass595.24
IUPAC Name[18-isocyano-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(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(OC)cc1)C=C3
InChIInChI=1S/C39H33NO5/c1-38(2)33-20-26(40-3)11-16-29(33)35-31-19-23(22-41)34(44-6)21-32(31)37-30(36(35)38)17-18-39(45-37,24-7-12-27(42-4)13-8-24)25-9-14-28(43-5)15-10-25/h7-21,41H,22H2,1-2,4-6H3
InChIKeyAMDCTWJIKRLCGW-UHFFFAOYSA-N
XLogP8.56
TPSA61.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.70
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [18-isocyano-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(13),9,11,15(20),16,18-nonaen-11-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [18-isocyano-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(13),9,11,15(20),16,18-nonaen-11-yl]methanol?
The IUPAC name of [18-isocyano-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(13),9,11,15(20),16,18-nonaen-11-yl]methanol (CID 58184602) is [18-isocyano-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(13),9,11,15(20),16,18-nonaen-11-yl]methanol.
What is the SMILES notation for [18-isocyano-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(13),9,11,15(20),16,18-nonaen-11-yl]methanol?
The canonical SMILES for [18-isocyano-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(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(OC)cc1)C=C3.
What is the InChIKey of [18-isocyano-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(13),9,11,15(20),16,18-nonaen-11-yl]methanol?
The InChIKey is AMDCTWJIKRLCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33NO5/c1-38(2)33-20-26(40-3)11-16-29(33)35-31-19-23(22-41)34(44-6)21-32(31)37-30(36(35)38)17-18-39(45-37,24-7-12-27(42-4)13-8-24)25-9-14-28(43-5)15-10-25/h7-21,41H,22H2,1-2,4-6H3.
What are the key properties of [18-isocyano-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(13),9,11,15(20),16,18-nonaen-11-yl]methanol?
[18-isocyano-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(13),9,11,15(20),16,18-nonaen-11-yl]methanol has a molecular weight of 595.70 g/mol, XLogP of 8.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [18-isocyano-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(13),9,11,15(20),16,18-nonaen-11-yl]methanol is sourced from PubChem (CID 58184602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).