5-[18-[5-(2-methylprop-2-enoyloxy)pentyl]-6,8,17,19-tetraoxo-11,22-diphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]pentyl 2-methylprop-2-enoate

C54H46N2O10 — CID 20723708

IUPAC5-[18-[5-(2-methylprop-2-enoyloxy)pentyl]-6,8,17,19-tetraoxo-11,22-diphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]pentyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCN1C(=O)c2ccc3c4c(Oc5ccccc5)cc5c6c(ccc(c7c(Oc8ccccc8)cc(c2c37)C1=O)c64)C(=O)N(CCCCCOC(=O)C(=C)C)C5=O
InChIInChI=1S/C54H46N2O10/c1-31(2)53(61)63-27-15-7-13-25-55-49(57)37-23-21-35-46-42(66-34-19-11-6-12-20-34)30-40-44-38(50(58)56(52(40)60)26-14-8-16-28-64-54(62)32(3)4)24-22-36(48(44)46)45-41(65-33-17-9-5-10-18-33)29-39(51(55)59)43(37)47(35)45/h5-6,9-12,17-24,29-30H,1,3,7-8,13-16,25-28H2,2,4H3
InChIKeyLBQKBAQMGKLKTD-UHFFFAOYSA-N
MW882.97 g/mol
LogP11.09
Rot. Bonds18

About 5-[18-[5-(2-methylprop-2-enoyloxy)pentyl]-6,8,17,19-tetraoxo-11,22-diphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]pentyl 2-methylprop-2-enoate

5-[18-[5-(2-methylprop-2-enoyloxy)pentyl]-6,8,17,19-tetraoxo-11,22-diphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]pentyl 2-methylprop-2-enoate (PubChem CID 20723708) has the molecular formula C54H46N2O10 and a molecular weight of 882.97 g/mol. Its IUPAC name is 5-[18-[5-(2-methylprop-2-enoyloxy)pentyl]-6,8,17,19-tetraoxo-11,22-diphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]pentyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name5-[18-[5-(2-methylprop-2-enoyloxy)pentyl]-6,8,17,19-tetraoxo-11,22-diphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]pentyl 2-methylprop-2-enoate
PubChem CID20723708
Molecular FormulaC54H46N2O10
Molecular Weight882.97 g/mol
Exact Mass882.32
IUPAC Name5-[18-[5-(2-methylprop-2-enoyloxy)pentyl]-6,8,17,19-tetraoxo-11,22-diphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]pentyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCN1C(=O)c2ccc3c4c(Oc5ccccc5)cc5c6c(ccc(c7c(Oc8ccccc8)cc(c2c37)C1=O)c64)C(=O)N(CCCCCOC(=O)C(=C)C)C5=O
InChIInChI=1S/C54H46N2O10/c1-31(2)53(61)63-27-15-7-13-25-55-49(57)37-23-21-35-46-42(66-34-19-11-6-12-20-34)30-40-44-38(50(58)56(52(40)60)26-14-8-16-28-64-54(62)32(3)4)24-22-36(48(44)46)45-41(65-33-17-9-5-10-18-33)29-39(51(55)59)43(37)47(35)45/h5-6,9-12,17-24,29-30H,1,3,7-8,13-16,25-28H2,2,4H3
InChIKeyLBQKBAQMGKLKTD-UHFFFAOYSA-N
XLogP11.09
TPSA145.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.97
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-[18-[5-(2-methylprop-2-enoyloxy)pentyl]-6,8,17,19-tetraoxo-11,22-diphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]pentyl 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[18-[5-(2-methylprop-2-enoyloxy)pentyl]-6,8,17,19-tetraoxo-11,22-diphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]pentyl 2-methylprop-2-enoate?
The IUPAC name of 5-[18-[5-(2-methylprop-2-enoyloxy)pentyl]-6,8,17,19-tetraoxo-11,22-diphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]pentyl 2-methylprop-2-enoate (CID 20723708) is 5-[18-[5-(2-methylprop-2-enoyloxy)pentyl]-6,8,17,19-tetraoxo-11,22-diphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]pentyl 2-methylprop-2-enoate.
What is the SMILES notation for 5-[18-[5-(2-methylprop-2-enoyloxy)pentyl]-6,8,17,19-tetraoxo-11,22-diphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]pentyl 2-methylprop-2-enoate?
The canonical SMILES for 5-[18-[5-(2-methylprop-2-enoyloxy)pentyl]-6,8,17,19-tetraoxo-11,22-diphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]pentyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCN1C(=O)c2ccc3c4c(Oc5ccccc5)cc5c6c(ccc(c7c(Oc8ccccc8)cc(c2c37)C1=O)c64)C(=O)N(CCCCCOC(=O)C(=C)C)C5=O.
What is the InChIKey of 5-[18-[5-(2-methylprop-2-enoyloxy)pentyl]-6,8,17,19-tetraoxo-11,22-diphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]pentyl 2-methylprop-2-enoate?
The InChIKey is LBQKBAQMGKLKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46N2O10/c1-31(2)53(61)63-27-15-7-13-25-55-49(57)37-23-21-35-46-42(66-34-19-11-6-12-20-34)30-40-44-38(50(58)56(52(40)60)26-14-8-16-28-64-54(62)32(3)4)24-22-36(48(44)46)45-41(65-33-17-9-5-10-18-33)29-39(51(55)59)43(37)47(35)45/h5-6,9-12,17-24,29-30H,1,3,7-8,13-16,25-28H2,2,4H3.
What are the key properties of 5-[18-[5-(2-methylprop-2-enoyloxy)pentyl]-6,8,17,19-tetraoxo-11,22-diphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]pentyl 2-methylprop-2-enoate?
5-[18-[5-(2-methylprop-2-enoyloxy)pentyl]-6,8,17,19-tetraoxo-11,22-diphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]pentyl 2-methylprop-2-enoate has a molecular weight of 882.97 g/mol, XLogP of 11.09, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[18-[5-(2-methylprop-2-enoyloxy)pentyl]-6,8,17,19-tetraoxo-11,22-diphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]pentyl 2-methylprop-2-enoate is sourced from PubChem (CID 20723708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).