cyclohexyl 2-[18-(1-cyclohexyloxy-4-methyl-1-oxopentan-2-yl)-11,14,22-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-26-[4-[2-(3-oxobut-1-en-2-yloxy)ethyl]phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-4-methylpentanoate

C96H98N2O20 — CID 177065617

IUPACcyclohexyl 2-[18-(1-cyclohexyloxy-4-methyl-1-oxopentan-2-yl)-11,14,22-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-26-[4-[2-(3-oxobut-1-en-2-yloxy)ethyl]phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-4-methylpentanoate
SMILESC=C(C)C(=O)OCCc1ccc(Oc2cc3c4c(cc(Oc5ccc(CCOC(=C)C(C)=O)cc5)c5c6c(Oc7ccc(CCOC(=O)C(=C)C)cc7)cc7c8c(cc(Oc9ccc(CCOC(=O)C(=C)C)cc9)c(c2c45)c86)C(=O)N(C(CC(C)C)C(=O)OC2CCCCC2)C7=O)C(=O)N(C(CC(C)C)C(=O)OC2CCCCC2)C3=O)cc1
InChIInChI=1S/C96H98N2O20/c1-53(2)47-74(95(107)117-64-19-15-13-16-20-64)97-88(100)70-49-76(113-66-31-23-60(24-32-66)39-43-109-59(12)58(11)99)82-83-77(114-67-33-25-61(26-34-67)40-44-110-92(104)55(5)6)50-72-81-73(91(103)98(90(72)102)75(48-54(3)4)96(108)118-65-21-17-14-18-22-65)52-79(116-69-37-29-63(30-38-69)42-46-112-94(106)57(9)10)85(87(81)83)84-78(51-71(89(97)101)80(70)86(82)84)115-68-35-27-62(28-36-68)41-45-111-93(105)56(7)8/h23-38,49-54,64-65,74-75H,5,7,9,12-22,39-48H2,1-4,6,8,10-11H3
InChIKeyUKRUXCOHOHYTJZ-UHFFFAOYSA-N
MW1599.83 g/mol
LogP19.33
Rot. Bonds35

About cyclohexyl 2-[18-(1-cyclohexyloxy-4-methyl-1-oxopentan-2-yl)-11,14,22-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-26-[4-[2-(3-oxobut-1-en-2-yloxy)ethyl]phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-4-methylpentanoate

cyclohexyl 2-[18-(1-cyclohexyloxy-4-methyl-1-oxopentan-2-yl)-11,14,22-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-26-[4-[2-(3-oxobut-1-en-2-yloxy)ethyl]phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-4-methylpentanoate (PubChem CID 177065617) has the molecular formula C96H98N2O20 and a molecular weight of 1599.83 g/mol. Its IUPAC name is cyclohexyl 2-[18-(1-cyclohexyloxy-4-methyl-1-oxopentan-2-yl)-11,14,22-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-26-[4-[2-(3-oxobut-1-en-2-yloxy)ethyl]phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-4-methylpentanoate.

Molecular Properties

Compound Namecyclohexyl 2-[18-(1-cyclohexyloxy-4-methyl-1-oxopentan-2-yl)-11,14,22-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-26-[4-[2-(3-oxobut-1-en-2-yloxy)ethyl]phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-4-methylpentanoate
PubChem CID177065617
Molecular FormulaC96H98N2O20
Molecular Weight1599.83 g/mol
Exact Mass1598.67
IUPAC Namecyclohexyl 2-[18-(1-cyclohexyloxy-4-methyl-1-oxopentan-2-yl)-11,14,22-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-26-[4-[2-(3-oxobut-1-en-2-yloxy)ethyl]phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-4-methylpentanoate
SMILESC=C(C)C(=O)OCCc1ccc(Oc2cc3c4c(cc(Oc5ccc(CCOC(=C)C(C)=O)cc5)c5c6c(Oc7ccc(CCOC(=O)C(=C)C)cc7)cc7c8c(cc(Oc9ccc(CCOC(=O)C(=C)C)cc9)c(c2c45)c86)C(=O)N(C(CC(C)C)C(=O)OC2CCCCC2)C7=O)C(=O)N(C(CC(C)C)C(=O)OC2CCCCC2)C3=O)cc1
InChIInChI=1S/C96H98N2O20/c1-53(2)47-74(95(107)117-64-19-15-13-16-20-64)97-88(100)70-49-76(113-66-31-23-60(24-32-66)39-43-109-59(12)58(11)99)82-83-77(114-67-33-25-61(26-34-67)40-44-110-92(104)55(5)6)50-72-81-73(91(103)98(90(72)102)75(48-54(3)4)96(108)118-65-21-17-14-18-22-65)52-79(116-69-37-29-63(30-38-69)42-46-112-94(106)57(9)10)85(87(81)83)84-78(51-71(89(97)101)80(70)86(82)84)115-68-35-27-62(28-36-68)41-45-111-93(105)56(7)8/h23-38,49-54,64-65,74-75H,5,7,9,12-22,39-48H2,1-4,6,8,10-11H3
InChIKeyUKRUXCOHOHYTJZ-UHFFFAOYSA-N
XLogP19.33
TPSA269.48 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds35
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001599.83
LogP ≤ 519.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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'}

Analyze cyclohexyl 2-[18-(1-cyclohexyloxy-4-methyl-1-oxopentan-2-yl)-11,14,22-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-26-[4-[2-(3-oxobut-1-en-2-yloxy)ethyl]phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-4-methylpentanoate 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 cyclohexyl 2-[18-(1-cyclohexyloxy-4-methyl-1-oxopentan-2-yl)-11,14,22-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-26-[4-[2-(3-oxobut-1-en-2-yloxy)ethyl]phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-4-methylpentanoate?
The IUPAC name of cyclohexyl 2-[18-(1-cyclohexyloxy-4-methyl-1-oxopentan-2-yl)-11,14,22-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-26-[4-[2-(3-oxobut-1-en-2-yloxy)ethyl]phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-4-methylpentanoate (CID 177065617) is cyclohexyl 2-[18-(1-cyclohexyloxy-4-methyl-1-oxopentan-2-yl)-11,14,22-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-26-[4-[2-(3-oxobut-1-en-2-yloxy)ethyl]phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-4-methylpentanoate.
What is the SMILES notation for cyclohexyl 2-[18-(1-cyclohexyloxy-4-methyl-1-oxopentan-2-yl)-11,14,22-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-26-[4-[2-(3-oxobut-1-en-2-yloxy)ethyl]phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-4-methylpentanoate?
The canonical SMILES for cyclohexyl 2-[18-(1-cyclohexyloxy-4-methyl-1-oxopentan-2-yl)-11,14,22-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-26-[4-[2-(3-oxobut-1-en-2-yloxy)ethyl]phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-4-methylpentanoate is C=C(C)C(=O)OCCc1ccc(Oc2cc3c4c(cc(Oc5ccc(CCOC(=C)C(C)=O)cc5)c5c6c(Oc7ccc(CCOC(=O)C(=C)C)cc7)cc7c8c(cc(Oc9ccc(CCOC(=O)C(=C)C)cc9)c(c2c45)c86)C(=O)N(C(CC(C)C)C(=O)OC2CCCCC2)C7=O)C(=O)N(C(CC(C)C)C(=O)OC2CCCCC2)C3=O)cc1.
What is the InChIKey of cyclohexyl 2-[18-(1-cyclohexyloxy-4-methyl-1-oxopentan-2-yl)-11,14,22-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-26-[4-[2-(3-oxobut-1-en-2-yloxy)ethyl]phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-4-methylpentanoate?
The InChIKey is UKRUXCOHOHYTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H98N2O20/c1-53(2)47-74(95(107)117-64-19-15-13-16-20-64)97-88(100)70-49-76(113-66-31-23-60(24-32-66)39-43-109-59(12)58(11)99)82-83-77(114-67-33-25-61(26-34-67)40-44-110-92(104)55(5)6)50-72-81-73(91(103)98(90(72)102)75(48-54(3)4)96(108)118-65-21-17-14-18-22-65)52-79(116-69-37-29-63(30-38-69)42-46-112-94(106)57(9)10)85(87(81)83)84-78(51-71(89(97)101)80(70)86(82)84)115-68-35-27-62(28-36-68)41-45-111-93(105)56(7)8/h23-38,49-54,64-65,74-75H,5,7,9,12-22,39-48H2,1-4,6,8,10-11H3.
What are the key properties of cyclohexyl 2-[18-(1-cyclohexyloxy-4-methyl-1-oxopentan-2-yl)-11,14,22-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-26-[4-[2-(3-oxobut-1-en-2-yloxy)ethyl]phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-4-methylpentanoate?
cyclohexyl 2-[18-(1-cyclohexyloxy-4-methyl-1-oxopentan-2-yl)-11,14,22-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-26-[4-[2-(3-oxobut-1-en-2-yloxy)ethyl]phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-4-methylpentanoate has a molecular weight of 1599.83 g/mol, XLogP of 19.33, 35 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[18-(1-cyclohexyloxy-4-methyl-1-oxopentan-2-yl)-11,14,22-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-26-[4-[2-(3-oxobut-1-en-2-yloxy)ethyl]phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-4-methylpentanoate is sourced from PubChem (CID 177065617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).