N-[17,18-dimethoxy-11-(4-methoxyphenyl)-21-oxo-11-phenyl-12,22-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,15,17,19-nonaen-9-yl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide

C59H55NO7 — CID 142728464

IUPACN-[17,18-dimethoxy-11-(4-methoxyphenyl)-21-oxo-11-phenyl-12,22-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,15,17,19-nonaen-9-yl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide
SMILESCCCCCC1CCC(c2ccc(-c3ccc(C(=O)NC4=CC(c5ccccc5)(c5ccc(OC)cc5)Oc5c4c4ccccc4c4oc(=O)c6cc(OC)c(OC)cc6c54)cc3)cc2)CC1
InChIInChI=1S/C59H55NO7/c1-5-6-8-13-37-18-20-38(21-19-37)39-22-24-40(25-23-39)41-26-28-42(29-27-41)57(61)60-50-36-59(43-14-9-7-10-15-43,44-30-32-45(63-2)33-31-44)67-56-53(50)46-16-11-12-17-47(46)55-54(56)48-34-51(64-3)52(65-4)35-49(48)58(62)66-55/h7,9-12,14-17,22-38H,5-6,8,13,18-21H2,1-4H3,(H,60,61)
InChIKeyTWSOQBNBEAMOHG-UHFFFAOYSA-N
MW890.09 g/mol
LogP13.75
Rot. Bonds13

About N-[17,18-dimethoxy-11-(4-methoxyphenyl)-21-oxo-11-phenyl-12,22-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,15,17,19-nonaen-9-yl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide

N-[17,18-dimethoxy-11-(4-methoxyphenyl)-21-oxo-11-phenyl-12,22-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,15,17,19-nonaen-9-yl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide (PubChem CID 142728464) has the molecular formula C59H55NO7 and a molecular weight of 890.09 g/mol. Its IUPAC name is N-[17,18-dimethoxy-11-(4-methoxyphenyl)-21-oxo-11-phenyl-12,22-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,15,17,19-nonaen-9-yl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[17,18-dimethoxy-11-(4-methoxyphenyl)-21-oxo-11-phenyl-12,22-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,15,17,19-nonaen-9-yl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide
PubChem CID142728464
Molecular FormulaC59H55NO7
Molecular Weight890.09 g/mol
Exact Mass889.40
IUPAC NameN-[17,18-dimethoxy-11-(4-methoxyphenyl)-21-oxo-11-phenyl-12,22-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,15,17,19-nonaen-9-yl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide
SMILESCCCCCC1CCC(c2ccc(-c3ccc(C(=O)NC4=CC(c5ccccc5)(c5ccc(OC)cc5)Oc5c4c4ccccc4c4oc(=O)c6cc(OC)c(OC)cc6c54)cc3)cc2)CC1
InChIInChI=1S/C59H55NO7/c1-5-6-8-13-37-18-20-38(21-19-37)39-22-24-40(25-23-39)41-26-28-42(29-27-41)57(61)60-50-36-59(43-14-9-7-10-15-43,44-30-32-45(63-2)33-31-44)67-56-53(50)46-16-11-12-17-47(46)55-54(56)48-34-51(64-3)52(65-4)35-49(48)58(62)66-55/h7,9-12,14-17,22-38H,5-6,8,13,18-21H2,1-4H3,(H,60,61)
InChIKeyTWSOQBNBEAMOHG-UHFFFAOYSA-N
XLogP13.75
TPSA96.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.09
LogP ≤ 513.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-[17,18-dimethoxy-11-(4-methoxyphenyl)-21-oxo-11-phenyl-12,22-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,15,17,19-nonaen-9-yl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[17,18-dimethoxy-11-(4-methoxyphenyl)-21-oxo-11-phenyl-12,22-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,15,17,19-nonaen-9-yl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?
The IUPAC name of N-[17,18-dimethoxy-11-(4-methoxyphenyl)-21-oxo-11-phenyl-12,22-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,15,17,19-nonaen-9-yl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide (CID 142728464) is N-[17,18-dimethoxy-11-(4-methoxyphenyl)-21-oxo-11-phenyl-12,22-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,15,17,19-nonaen-9-yl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide.
What is the SMILES notation for N-[17,18-dimethoxy-11-(4-methoxyphenyl)-21-oxo-11-phenyl-12,22-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,15,17,19-nonaen-9-yl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?
The canonical SMILES for N-[17,18-dimethoxy-11-(4-methoxyphenyl)-21-oxo-11-phenyl-12,22-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,15,17,19-nonaen-9-yl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide is CCCCCC1CCC(c2ccc(-c3ccc(C(=O)NC4=CC(c5ccccc5)(c5ccc(OC)cc5)Oc5c4c4ccccc4c4oc(=O)c6cc(OC)c(OC)cc6c54)cc3)cc2)CC1.
What is the InChIKey of N-[17,18-dimethoxy-11-(4-methoxyphenyl)-21-oxo-11-phenyl-12,22-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,15,17,19-nonaen-9-yl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?
The InChIKey is TWSOQBNBEAMOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H55NO7/c1-5-6-8-13-37-18-20-38(21-19-37)39-22-24-40(25-23-39)41-26-28-42(29-27-41)57(61)60-50-36-59(43-14-9-7-10-15-43,44-30-32-45(63-2)33-31-44)67-56-53(50)46-16-11-12-17-47(46)55-54(56)48-34-51(64-3)52(65-4)35-49(48)58(62)66-55/h7,9-12,14-17,22-38H,5-6,8,13,18-21H2,1-4H3,(H,60,61).
What are the key properties of N-[17,18-dimethoxy-11-(4-methoxyphenyl)-21-oxo-11-phenyl-12,22-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,15,17,19-nonaen-9-yl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?
N-[17,18-dimethoxy-11-(4-methoxyphenyl)-21-oxo-11-phenyl-12,22-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,15,17,19-nonaen-9-yl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide has a molecular weight of 890.09 g/mol, XLogP of 13.75, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[17,18-dimethoxy-11-(4-methoxyphenyl)-21-oxo-11-phenyl-12,22-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,15,17,19-nonaen-9-yl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide is sourced from PubChem (CID 142728464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).