methyl (Z)-4-[2-(2-aminoethyl)-16-butan-2-yl-15-hydroxy-26-methoxy-13,22-dimethyl-19-(3-methylbut-2-enyl)-22-(4-methylpent-3-enyl)-10,14-dioxo-17,21-dioxa-2-azaheptacyclo[14.11.1.03,11.04,9.012,28.018,27.020,25]octacosa-1(28),3(11),4,6,8,18,20(25),23,26-nonaen-15-yl]-2-methylbut-2-enoate

C51H62N2O8 — CID 71262471

IUPACmethyl (Z)-4-[2-(2-aminoethyl)-16-butan-2-yl-15-hydroxy-26-methoxy-13,22-dimethyl-19-(3-methylbut-2-enyl)-22-(4-methylpent-3-enyl)-10,14-dioxo-17,21-dioxa-2-azaheptacyclo[14.11.1.03,11.04,9.012,28.018,27.020,25]octacosa-1(28),3(11),4,6,8,18,20(25),23,26-nonaen-15-yl]-2-methylbut-2-enoate
SMILESCCC(C)C12Oc3c(CC=C(C)C)c4c(c(OC)c3C3=C1C(C1=C(c5ccccc5C1=O)N3CCN)C(C)C(=O)C2(O)C/C=C(/C)C(=O)OC)C=CC(C)(CCC=C(C)C)O4
InChIInChI=1S/C51H62N2O8/c1-12-31(7)51-40-37(32(8)47(55)50(51,57)25-21-30(6)48(56)59-11)38-41(33-17-13-14-18-34(33)43(38)54)53(27-26-52)42(40)39-45(58-10)36-22-24-49(9,23-15-16-28(2)3)60-44(36)35(46(39)61-51)20-19-29(4)5/h13-14,16-19,21-22,24,31-32,37,57H,12,15,20,23,25-27,52H2,1-11H3/b30-21-
InChIKeyRUNUSYXXEHDNPR-OFWBYEQRSA-N
MW831.06 g/mol
LogP8.96
Rot. Bonds13

About methyl (Z)-4-[2-(2-aminoethyl)-16-butan-2-yl-15-hydroxy-26-methoxy-13,22-dimethyl-19-(3-methylbut-2-enyl)-22-(4-methylpent-3-enyl)-10,14-dioxo-17,21-dioxa-2-azaheptacyclo[14.11.1.03,11.04,9.012,28.018,27.020,25]octacosa-1(28),3(11),4,6,8,18,20(25),23,26-nonaen-15-yl]-2-methylbut-2-enoate

methyl (Z)-4-[2-(2-aminoethyl)-16-butan-2-yl-15-hydroxy-26-methoxy-13,22-dimethyl-19-(3-methylbut-2-enyl)-22-(4-methylpent-3-enyl)-10,14-dioxo-17,21-dioxa-2-azaheptacyclo[14.11.1.03,11.04,9.012,28.018,27.020,25]octacosa-1(28),3(11),4,6,8,18,20(25),23,26-nonaen-15-yl]-2-methylbut-2-enoate (PubChem CID 71262471) has the molecular formula C51H62N2O8 and a molecular weight of 831.06 g/mol. Its IUPAC name is methyl (Z)-4-[2-(2-aminoethyl)-16-butan-2-yl-15-hydroxy-26-methoxy-13,22-dimethyl-19-(3-methylbut-2-enyl)-22-(4-methylpent-3-enyl)-10,14-dioxo-17,21-dioxa-2-azaheptacyclo[14.11.1.03,11.04,9.012,28.018,27.020,25]octacosa-1(28),3(11),4,6,8,18,20(25),23,26-nonaen-15-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[2-(2-aminoethyl)-16-butan-2-yl-15-hydroxy-26-methoxy-13,22-dimethyl-19-(3-methylbut-2-enyl)-22-(4-methylpent-3-enyl)-10,14-dioxo-17,21-dioxa-2-azaheptacyclo[14.11.1.03,11.04,9.012,28.018,27.020,25]octacosa-1(28),3(11),4,6,8,18,20(25),23,26-nonaen-15-yl]-2-methylbut-2-enoate
PubChem CID71262471
Molecular FormulaC51H62N2O8
Molecular Weight831.06 g/mol
Exact Mass830.45
IUPAC Namemethyl (Z)-4-[2-(2-aminoethyl)-16-butan-2-yl-15-hydroxy-26-methoxy-13,22-dimethyl-19-(3-methylbut-2-enyl)-22-(4-methylpent-3-enyl)-10,14-dioxo-17,21-dioxa-2-azaheptacyclo[14.11.1.03,11.04,9.012,28.018,27.020,25]octacosa-1(28),3(11),4,6,8,18,20(25),23,26-nonaen-15-yl]-2-methylbut-2-enoate
SMILESCCC(C)C12Oc3c(CC=C(C)C)c4c(c(OC)c3C3=C1C(C1=C(c5ccccc5C1=O)N3CCN)C(C)C(=O)C2(O)C/C=C(/C)C(=O)OC)C=CC(C)(CCC=C(C)C)O4
InChIInChI=1S/C51H62N2O8/c1-12-31(7)51-40-37(32(8)47(55)50(51,57)25-21-30(6)48(56)59-11)38-41(33-17-13-14-18-34(33)43(38)54)53(27-26-52)42(40)39-45(58-10)36-22-24-49(9,23-15-16-28(2)3)60-44(36)35(46(39)61-51)20-19-29(4)5/h13-14,16-19,21-22,24,31-32,37,57H,12,15,20,23,25-27,52H2,1-11H3/b30-21-
InChIKeyRUNUSYXXEHDNPR-OFWBYEQRSA-N
XLogP8.96
TPSA137.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.06
LogP ≤ 58.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (Z)-4-[2-(2-aminoethyl)-16-butan-2-yl-15-hydroxy-26-methoxy-13,22-dimethyl-19-(3-methylbut-2-enyl)-22-(4-methylpent-3-enyl)-10,14-dioxo-17,21-dioxa-2-azaheptacyclo[14.11.1.03,11.04,9.012,28.018,27.020,25]octacosa-1(28),3(11),4,6,8,18,20(25),23,26-nonaen-15-yl]-2-methylbut-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 methyl (Z)-4-[2-(2-aminoethyl)-16-butan-2-yl-15-hydroxy-26-methoxy-13,22-dimethyl-19-(3-methylbut-2-enyl)-22-(4-methylpent-3-enyl)-10,14-dioxo-17,21-dioxa-2-azaheptacyclo[14.11.1.03,11.04,9.012,28.018,27.020,25]octacosa-1(28),3(11),4,6,8,18,20(25),23,26-nonaen-15-yl]-2-methylbut-2-enoate?
The IUPAC name of methyl (Z)-4-[2-(2-aminoethyl)-16-butan-2-yl-15-hydroxy-26-methoxy-13,22-dimethyl-19-(3-methylbut-2-enyl)-22-(4-methylpent-3-enyl)-10,14-dioxo-17,21-dioxa-2-azaheptacyclo[14.11.1.03,11.04,9.012,28.018,27.020,25]octacosa-1(28),3(11),4,6,8,18,20(25),23,26-nonaen-15-yl]-2-methylbut-2-enoate (CID 71262471) is methyl (Z)-4-[2-(2-aminoethyl)-16-butan-2-yl-15-hydroxy-26-methoxy-13,22-dimethyl-19-(3-methylbut-2-enyl)-22-(4-methylpent-3-enyl)-10,14-dioxo-17,21-dioxa-2-azaheptacyclo[14.11.1.03,11.04,9.012,28.018,27.020,25]octacosa-1(28),3(11),4,6,8,18,20(25),23,26-nonaen-15-yl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[2-(2-aminoethyl)-16-butan-2-yl-15-hydroxy-26-methoxy-13,22-dimethyl-19-(3-methylbut-2-enyl)-22-(4-methylpent-3-enyl)-10,14-dioxo-17,21-dioxa-2-azaheptacyclo[14.11.1.03,11.04,9.012,28.018,27.020,25]octacosa-1(28),3(11),4,6,8,18,20(25),23,26-nonaen-15-yl]-2-methylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-[2-(2-aminoethyl)-16-butan-2-yl-15-hydroxy-26-methoxy-13,22-dimethyl-19-(3-methylbut-2-enyl)-22-(4-methylpent-3-enyl)-10,14-dioxo-17,21-dioxa-2-azaheptacyclo[14.11.1.03,11.04,9.012,28.018,27.020,25]octacosa-1(28),3(11),4,6,8,18,20(25),23,26-nonaen-15-yl]-2-methylbut-2-enoate is CCC(C)C12Oc3c(CC=C(C)C)c4c(c(OC)c3C3=C1C(C1=C(c5ccccc5C1=O)N3CCN)C(C)C(=O)C2(O)C/C=C(/C)C(=O)OC)C=CC(C)(CCC=C(C)C)O4.
What is the InChIKey of methyl (Z)-4-[2-(2-aminoethyl)-16-butan-2-yl-15-hydroxy-26-methoxy-13,22-dimethyl-19-(3-methylbut-2-enyl)-22-(4-methylpent-3-enyl)-10,14-dioxo-17,21-dioxa-2-azaheptacyclo[14.11.1.03,11.04,9.012,28.018,27.020,25]octacosa-1(28),3(11),4,6,8,18,20(25),23,26-nonaen-15-yl]-2-methylbut-2-enoate?
The InChIKey is RUNUSYXXEHDNPR-OFWBYEQRSA-N. The full InChI is InChI=1S/C51H62N2O8/c1-12-31(7)51-40-37(32(8)47(55)50(51,57)25-21-30(6)48(56)59-11)38-41(33-17-13-14-18-34(33)43(38)54)53(27-26-52)42(40)39-45(58-10)36-22-24-49(9,23-15-16-28(2)3)60-44(36)35(46(39)61-51)20-19-29(4)5/h13-14,16-19,21-22,24,31-32,37,57H,12,15,20,23,25-27,52H2,1-11H3/b30-21-.
What are the key properties of methyl (Z)-4-[2-(2-aminoethyl)-16-butan-2-yl-15-hydroxy-26-methoxy-13,22-dimethyl-19-(3-methylbut-2-enyl)-22-(4-methylpent-3-enyl)-10,14-dioxo-17,21-dioxa-2-azaheptacyclo[14.11.1.03,11.04,9.012,28.018,27.020,25]octacosa-1(28),3(11),4,6,8,18,20(25),23,26-nonaen-15-yl]-2-methylbut-2-enoate?
methyl (Z)-4-[2-(2-aminoethyl)-16-butan-2-yl-15-hydroxy-26-methoxy-13,22-dimethyl-19-(3-methylbut-2-enyl)-22-(4-methylpent-3-enyl)-10,14-dioxo-17,21-dioxa-2-azaheptacyclo[14.11.1.03,11.04,9.012,28.018,27.020,25]octacosa-1(28),3(11),4,6,8,18,20(25),23,26-nonaen-15-yl]-2-methylbut-2-enoate has a molecular weight of 831.06 g/mol, XLogP of 8.96, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[2-(2-aminoethyl)-16-butan-2-yl-15-hydroxy-26-methoxy-13,22-dimethyl-19-(3-methylbut-2-enyl)-22-(4-methylpent-3-enyl)-10,14-dioxo-17,21-dioxa-2-azaheptacyclo[14.11.1.03,11.04,9.012,28.018,27.020,25]octacosa-1(28),3(11),4,6,8,18,20(25),23,26-nonaen-15-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 71262471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).