2-[2-[4-(10,11-dimethoxy-21,21-dimethyl-5,18-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate

C51H47NO8 — CID 59700347

IUPAC2-[2-[4-(10,11-dimethoxy-21,21-dimethyl-5,18-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCOc1ccc(C2(c3ccccc3)C=Cc3c4c(c5cc(OC)c(OC)cc5c3O2)-c2ccc(-c3ccccc3)cc2C4(C)C)cc1
InChIInChI=1S/C51H47NO8/c1-32(2)48(53)58-26-25-52-49(54)59-28-27-57-37-20-18-36(19-21-37)51(35-15-11-8-12-16-35)24-23-39-46-45(40-30-43(55-5)44(56-6)31-41(40)47(39)60-51)38-22-17-34(29-42(38)50(46,3)4)33-13-9-7-10-14-33/h7-24,29-31H,1,25-28H2,2-6H3,(H,52,54)
InChIKeyXNXCQYJNXJWRKY-UHFFFAOYSA-N
MW801.94 g/mol
LogP10.40
Rot. Bonds13

About 2-[2-[4-(10,11-dimethoxy-21,21-dimethyl-5,18-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate

2-[2-[4-(10,11-dimethoxy-21,21-dimethyl-5,18-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 59700347) has the molecular formula C51H47NO8 and a molecular weight of 801.94 g/mol. Its IUPAC name is 2-[2-[4-(10,11-dimethoxy-21,21-dimethyl-5,18-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-[4-(10,11-dimethoxy-21,21-dimethyl-5,18-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
PubChem CID59700347
Molecular FormulaC51H47NO8
Molecular Weight801.94 g/mol
Exact Mass801.33
IUPAC Name2-[2-[4-(10,11-dimethoxy-21,21-dimethyl-5,18-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCOc1ccc(C2(c3ccccc3)C=Cc3c4c(c5cc(OC)c(OC)cc5c3O2)-c2ccc(-c3ccccc3)cc2C4(C)C)cc1
InChIInChI=1S/C51H47NO8/c1-32(2)48(53)58-26-25-52-49(54)59-28-27-57-37-20-18-36(19-21-37)51(35-15-11-8-12-16-35)24-23-39-46-45(40-30-43(55-5)44(56-6)31-41(40)47(39)60-51)38-22-17-34(29-42(38)50(46,3)4)33-13-9-7-10-14-33/h7-24,29-31H,1,25-28H2,2-6H3,(H,52,54)
InChIKeyXNXCQYJNXJWRKY-UHFFFAOYSA-N
XLogP10.40
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.94
LogP ≤ 510.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[2-[4-(10,11-dimethoxy-21,21-dimethyl-5,18-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(10,11-dimethoxy-21,21-dimethyl-5,18-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-[4-(10,11-dimethoxy-21,21-dimethyl-5,18-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate (CID 59700347) is 2-[2-[4-(10,11-dimethoxy-21,21-dimethyl-5,18-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-[4-(10,11-dimethoxy-21,21-dimethyl-5,18-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-[4-(10,11-dimethoxy-21,21-dimethyl-5,18-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)OCCOc1ccc(C2(c3ccccc3)C=Cc3c4c(c5cc(OC)c(OC)cc5c3O2)-c2ccc(-c3ccccc3)cc2C4(C)C)cc1.
What is the InChIKey of 2-[2-[4-(10,11-dimethoxy-21,21-dimethyl-5,18-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is XNXCQYJNXJWRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H47NO8/c1-32(2)48(53)58-26-25-52-49(54)59-28-27-57-37-20-18-36(19-21-37)51(35-15-11-8-12-16-35)24-23-39-46-45(40-30-43(55-5)44(56-6)31-41(40)47(39)60-51)38-22-17-34(29-42(38)50(46,3)4)33-13-9-7-10-14-33/h7-24,29-31H,1,25-28H2,2-6H3,(H,52,54).
What are the key properties of 2-[2-[4-(10,11-dimethoxy-21,21-dimethyl-5,18-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?
2-[2-[4-(10,11-dimethoxy-21,21-dimethyl-5,18-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 801.94 g/mol, XLogP of 10.40, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(10,11-dimethoxy-21,21-dimethyl-5,18-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 59700347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).