methyl (Z)-4-[14-(2-aminoethyl)-27-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,26-dioxo-28-propan-2-yl-2,6-dioxa-14-azaoctacyclo[23.2.2.11,13.03,12.05,10.015,23.016,21.024,30]triaconta-3,5(10),8,11,13(30),15(23),16,18,20-nonaen-27-yl]-2-methylbut-2-enoate

C51H60N2O8 — CID 71261203

IUPACmethyl (Z)-4-[14-(2-aminoethyl)-27-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,26-dioxo-28-propan-2-yl-2,6-dioxa-14-azaoctacyclo[23.2.2.11,13.03,12.05,10.015,23.016,21.024,30]triaconta-3,5(10),8,11,13(30),15(23),16,18,20-nonaen-27-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC1(O)C(=O)C2CC(C(C)C)C13Oc1c(CC=C(C)C)c4c(c(OC)c1C1=C3C2C2=C(c3ccccc3C2=O)N1CCN)C=CC(C)(CCC=C(C)C)O4
InChIInChI=1S/C51H60N2O8/c1-27(2)14-13-21-49(8)22-20-34-44(60-49)33(18-17-28(3)4)46-39(45(34)58-9)42-40-37(38-41(53(42)25-24-52)31-15-11-12-16-32(31)43(38)54)35-26-36(29(5)6)51(40,61-46)50(57,47(35)55)23-19-30(7)48(56)59-10/h11-12,14-17,19-20,22,29,35-37,57H,13,18,21,23-26,52H2,1-10H3/b30-19-
InChIKeyWXJACCAECWUOSN-FSGOGVSDSA-N
MW829.05 g/mol
LogP8.57
Rot. Bonds12

About methyl (Z)-4-[14-(2-aminoethyl)-27-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,26-dioxo-28-propan-2-yl-2,6-dioxa-14-azaoctacyclo[23.2.2.11,13.03,12.05,10.015,23.016,21.024,30]triaconta-3,5(10),8,11,13(30),15(23),16,18,20-nonaen-27-yl]-2-methylbut-2-enoate

methyl (Z)-4-[14-(2-aminoethyl)-27-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,26-dioxo-28-propan-2-yl-2,6-dioxa-14-azaoctacyclo[23.2.2.11,13.03,12.05,10.015,23.016,21.024,30]triaconta-3,5(10),8,11,13(30),15(23),16,18,20-nonaen-27-yl]-2-methylbut-2-enoate (PubChem CID 71261203) has the molecular formula C51H60N2O8 and a molecular weight of 829.05 g/mol. Its IUPAC name is methyl (Z)-4-[14-(2-aminoethyl)-27-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,26-dioxo-28-propan-2-yl-2,6-dioxa-14-azaoctacyclo[23.2.2.11,13.03,12.05,10.015,23.016,21.024,30]triaconta-3,5(10),8,11,13(30),15(23),16,18,20-nonaen-27-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[14-(2-aminoethyl)-27-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,26-dioxo-28-propan-2-yl-2,6-dioxa-14-azaoctacyclo[23.2.2.11,13.03,12.05,10.015,23.016,21.024,30]triaconta-3,5(10),8,11,13(30),15(23),16,18,20-nonaen-27-yl]-2-methylbut-2-enoate
PubChem CID71261203
Molecular FormulaC51H60N2O8
Molecular Weight829.05 g/mol
Exact Mass828.43
IUPAC Namemethyl (Z)-4-[14-(2-aminoethyl)-27-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,26-dioxo-28-propan-2-yl-2,6-dioxa-14-azaoctacyclo[23.2.2.11,13.03,12.05,10.015,23.016,21.024,30]triaconta-3,5(10),8,11,13(30),15(23),16,18,20-nonaen-27-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC1(O)C(=O)C2CC(C(C)C)C13Oc1c(CC=C(C)C)c4c(c(OC)c1C1=C3C2C2=C(c3ccccc3C2=O)N1CCN)C=CC(C)(CCC=C(C)C)O4
InChIInChI=1S/C51H60N2O8/c1-27(2)14-13-21-49(8)22-20-34-44(60-49)33(18-17-28(3)4)46-39(45(34)58-9)42-40-37(38-41(53(42)25-24-52)31-15-11-12-16-32(31)43(38)54)35-26-36(29(5)6)51(40,61-46)50(57,47(35)55)23-19-30(7)48(56)59-10/h11-12,14-17,19-20,22,29,35-37,57H,13,18,21,23-26,52H2,1-10H3/b30-19-
InChIKeyWXJACCAECWUOSN-FSGOGVSDSA-N
XLogP8.57
TPSA137.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.05
LogP ≤ 58.57
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-[14-(2-aminoethyl)-27-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,26-dioxo-28-propan-2-yl-2,6-dioxa-14-azaoctacyclo[23.2.2.11,13.03,12.05,10.015,23.016,21.024,30]triaconta-3,5(10),8,11,13(30),15(23),16,18,20-nonaen-27-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-[14-(2-aminoethyl)-27-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,26-dioxo-28-propan-2-yl-2,6-dioxa-14-azaoctacyclo[23.2.2.11,13.03,12.05,10.015,23.016,21.024,30]triaconta-3,5(10),8,11,13(30),15(23),16,18,20-nonaen-27-yl]-2-methylbut-2-enoate?
The IUPAC name of methyl (Z)-4-[14-(2-aminoethyl)-27-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,26-dioxo-28-propan-2-yl-2,6-dioxa-14-azaoctacyclo[23.2.2.11,13.03,12.05,10.015,23.016,21.024,30]triaconta-3,5(10),8,11,13(30),15(23),16,18,20-nonaen-27-yl]-2-methylbut-2-enoate (CID 71261203) is methyl (Z)-4-[14-(2-aminoethyl)-27-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,26-dioxo-28-propan-2-yl-2,6-dioxa-14-azaoctacyclo[23.2.2.11,13.03,12.05,10.015,23.016,21.024,30]triaconta-3,5(10),8,11,13(30),15(23),16,18,20-nonaen-27-yl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[14-(2-aminoethyl)-27-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,26-dioxo-28-propan-2-yl-2,6-dioxa-14-azaoctacyclo[23.2.2.11,13.03,12.05,10.015,23.016,21.024,30]triaconta-3,5(10),8,11,13(30),15(23),16,18,20-nonaen-27-yl]-2-methylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-[14-(2-aminoethyl)-27-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,26-dioxo-28-propan-2-yl-2,6-dioxa-14-azaoctacyclo[23.2.2.11,13.03,12.05,10.015,23.016,21.024,30]triaconta-3,5(10),8,11,13(30),15(23),16,18,20-nonaen-27-yl]-2-methylbut-2-enoate is COC(=O)/C(C)=C\CC1(O)C(=O)C2CC(C(C)C)C13Oc1c(CC=C(C)C)c4c(c(OC)c1C1=C3C2C2=C(c3ccccc3C2=O)N1CCN)C=CC(C)(CCC=C(C)C)O4.
What is the InChIKey of methyl (Z)-4-[14-(2-aminoethyl)-27-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,26-dioxo-28-propan-2-yl-2,6-dioxa-14-azaoctacyclo[23.2.2.11,13.03,12.05,10.015,23.016,21.024,30]triaconta-3,5(10),8,11,13(30),15(23),16,18,20-nonaen-27-yl]-2-methylbut-2-enoate?
The InChIKey is WXJACCAECWUOSN-FSGOGVSDSA-N. The full InChI is InChI=1S/C51H60N2O8/c1-27(2)14-13-21-49(8)22-20-34-44(60-49)33(18-17-28(3)4)46-39(45(34)58-9)42-40-37(38-41(53(42)25-24-52)31-15-11-12-16-32(31)43(38)54)35-26-36(29(5)6)51(40,61-46)50(57,47(35)55)23-19-30(7)48(56)59-10/h11-12,14-17,19-20,22,29,35-37,57H,13,18,21,23-26,52H2,1-10H3/b30-19-.
What are the key properties of methyl (Z)-4-[14-(2-aminoethyl)-27-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,26-dioxo-28-propan-2-yl-2,6-dioxa-14-azaoctacyclo[23.2.2.11,13.03,12.05,10.015,23.016,21.024,30]triaconta-3,5(10),8,11,13(30),15(23),16,18,20-nonaen-27-yl]-2-methylbut-2-enoate?
methyl (Z)-4-[14-(2-aminoethyl)-27-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,26-dioxo-28-propan-2-yl-2,6-dioxa-14-azaoctacyclo[23.2.2.11,13.03,12.05,10.015,23.016,21.024,30]triaconta-3,5(10),8,11,13(30),15(23),16,18,20-nonaen-27-yl]-2-methylbut-2-enoate has a molecular weight of 829.05 g/mol, XLogP of 8.57, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[14-(2-aminoethyl)-27-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,26-dioxo-28-propan-2-yl-2,6-dioxa-14-azaoctacyclo[23.2.2.11,13.03,12.05,10.015,23.016,21.024,30]triaconta-3,5(10),8,11,13(30),15(23),16,18,20-nonaen-27-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 71261203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).