[4-[4-[[21-ethyl-5,5-bis(4-fluorophenyl)-21-methoxy-10-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]oxycarbonyl]phenyl]phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate

C73H64F2O6 — CID 58300717

IUPAC[4-[4-[[21-ethyl-5,5-bis(4-fluorophenyl)-21-methoxy-10-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]oxycarbonyl]phenyl]phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
SMILESCCCCCC1CCC(c2ccc(-c3ccc(C(=O)Oc4ccc(-c5ccc(C(=O)Oc6cc7c8c(c9c(c7cc6C)OC(c6ccc(F)cc6)(c6ccc(F)cc6)C=C9)C(CC)(OC)c6ccccc6-8)cc5)cc4)cc3)cc2)CC1
InChIInChI=1S/C73H64F2O6/c1-5-7-8-11-47-14-16-48(17-15-47)49-18-20-50(21-19-49)51-22-26-54(27-23-51)70(76)79-60-40-30-53(31-41-60)52-24-28-55(29-25-52)71(77)80-66-45-63-64(44-46(66)3)69-62(68-67(63)61-12-9-10-13-65(61)72(68,6-2)78-4)42-43-73(81-69,56-32-36-58(74)37-33-56)57-34-38-59(75)39-35-57/h9-10,12-13,18-45,47-48H,5-8,11,14-17H2,1-4H3
InChIKeyKQQSTSWKZMXQFK-UHFFFAOYSA-N
MW1075.31 g/mol
LogP18.68
Rot. Bonds15

About [4-[4-[[21-ethyl-5,5-bis(4-fluorophenyl)-21-methoxy-10-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]oxycarbonyl]phenyl]phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate

[4-[4-[[21-ethyl-5,5-bis(4-fluorophenyl)-21-methoxy-10-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]oxycarbonyl]phenyl]phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate (PubChem CID 58300717) has the molecular formula C73H64F2O6 and a molecular weight of 1075.31 g/mol. Its IUPAC name is [4-[4-[[21-ethyl-5,5-bis(4-fluorophenyl)-21-methoxy-10-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]oxycarbonyl]phenyl]phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate.

Molecular Properties

Compound Name[4-[4-[[21-ethyl-5,5-bis(4-fluorophenyl)-21-methoxy-10-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]oxycarbonyl]phenyl]phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
PubChem CID58300717
Molecular FormulaC73H64F2O6
Molecular Weight1075.31 g/mol
Exact Mass1074.47
IUPAC Name[4-[4-[[21-ethyl-5,5-bis(4-fluorophenyl)-21-methoxy-10-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]oxycarbonyl]phenyl]phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
SMILESCCCCCC1CCC(c2ccc(-c3ccc(C(=O)Oc4ccc(-c5ccc(C(=O)Oc6cc7c8c(c9c(c7cc6C)OC(c6ccc(F)cc6)(c6ccc(F)cc6)C=C9)C(CC)(OC)c6ccccc6-8)cc5)cc4)cc3)cc2)CC1
InChIInChI=1S/C73H64F2O6/c1-5-7-8-11-47-14-16-48(17-15-47)49-18-20-50(21-19-49)51-22-26-54(27-23-51)70(76)79-60-40-30-53(31-41-60)52-24-28-55(29-25-52)71(77)80-66-45-63-64(44-46(66)3)69-62(68-67(63)61-12-9-10-13-65(61)72(68,6-2)78-4)42-43-73(81-69,56-32-36-58(74)37-33-56)57-34-38-59(75)39-35-57/h9-10,12-13,18-45,47-48H,5-8,11,14-17H2,1-4H3
InChIKeyKQQSTSWKZMXQFK-UHFFFAOYSA-N
XLogP18.68
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001075.31
LogP ≤ 518.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[4-[[21-ethyl-5,5-bis(4-fluorophenyl)-21-methoxy-10-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]oxycarbonyl]phenyl]phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[[21-ethyl-5,5-bis(4-fluorophenyl)-21-methoxy-10-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]oxycarbonyl]phenyl]phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate?
The IUPAC name of [4-[4-[[21-ethyl-5,5-bis(4-fluorophenyl)-21-methoxy-10-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]oxycarbonyl]phenyl]phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate (CID 58300717) is [4-[4-[[21-ethyl-5,5-bis(4-fluorophenyl)-21-methoxy-10-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]oxycarbonyl]phenyl]phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate.
What is the SMILES notation for [4-[4-[[21-ethyl-5,5-bis(4-fluorophenyl)-21-methoxy-10-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]oxycarbonyl]phenyl]phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate?
The canonical SMILES for [4-[4-[[21-ethyl-5,5-bis(4-fluorophenyl)-21-methoxy-10-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]oxycarbonyl]phenyl]phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate is CCCCCC1CCC(c2ccc(-c3ccc(C(=O)Oc4ccc(-c5ccc(C(=O)Oc6cc7c8c(c9c(c7cc6C)OC(c6ccc(F)cc6)(c6ccc(F)cc6)C=C9)C(CC)(OC)c6ccccc6-8)cc5)cc4)cc3)cc2)CC1.
What is the InChIKey of [4-[4-[[21-ethyl-5,5-bis(4-fluorophenyl)-21-methoxy-10-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]oxycarbonyl]phenyl]phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate?
The InChIKey is KQQSTSWKZMXQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H64F2O6/c1-5-7-8-11-47-14-16-48(17-15-47)49-18-20-50(21-19-49)51-22-26-54(27-23-51)70(76)79-60-40-30-53(31-41-60)52-24-28-55(29-25-52)71(77)80-66-45-63-64(44-46(66)3)69-62(68-67(63)61-12-9-10-13-65(61)72(68,6-2)78-4)42-43-73(81-69,56-32-36-58(74)37-33-56)57-34-38-59(75)39-35-57/h9-10,12-13,18-45,47-48H,5-8,11,14-17H2,1-4H3.
What are the key properties of [4-[4-[[21-ethyl-5,5-bis(4-fluorophenyl)-21-methoxy-10-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]oxycarbonyl]phenyl]phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate?
[4-[4-[[21-ethyl-5,5-bis(4-fluorophenyl)-21-methoxy-10-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]oxycarbonyl]phenyl]phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate has a molecular weight of 1075.31 g/mol, XLogP of 18.68, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[21-ethyl-5,5-bis(4-fluorophenyl)-21-methoxy-10-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]oxycarbonyl]phenyl]phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate is sourced from PubChem (CID 58300717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).