methyl (Z)-4-[15-amino-16-cyano-20-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-2-methylbut-2-enoate

C43H53N3O7 — CID 71261134

About methyl (Z)-4-[15-amino-16-cyano-20-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-2-methylbut-2-enoate

methyl (Z)-4-[15-amino-16-cyano-20-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-2-methylbut-2-enoate (PubChem CID 71261134) has the molecular formula C43H53N3O7 and a molecular weight of 723.91 g/mol. Its IUPAC name is methyl (Z)-4-[15-amino-16-cyano-20-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: methyl (Z)-4-[15-amino-16-cyano-20-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-2-methylbut-2-enoate
• PubChem CID: 71261134
• Molecular Formula: C43H53N3O7
• Molecular Weight: 723.91 g/mol
• Exact Mass: 723.39
• IUPAC Name: methyl (Z)-4-[15-amino-16-cyano-20-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-2-methylbut-2-enoate
• SMILES: COC(=O)/C(C)=C\CC1(O)C(=O)C2CC(C(C)C)C13Oc1c(CC=C(C)C)c4c(c(OC)c1C1=C3C2C(C#N)=C(N)N1)C=CC(C)(CCC=C(C)C)O4
• InChI: InChI=1S/C43H53N3O7/c1-22(2)12-11-17-41(8)18-16-27-35(52-41)26(14-13-23(3)4)37-32(36(27)50-9)34-33-31(29(21-44)39(45)46-34)28-20-30(24(5)6)43(33,53-37)42(49,38(28)47)19-15-25(7)40(48)51-10/h12-13,15-16,18,24,28,30-31,46,49H,11,14,17,19-20,45H2,1-10H3/b25-15-
• InChIKey: ZSRCUEGCHWSRAG-MYYYXRDXSA-N
• XLogP: 6.99
• TPSA: 153.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.91
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[15-amino-16-cyano-20-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-2-methylbut-2-enoate?

The IUPAC name of methyl (Z)-4-[15-amino-16-cyano-20-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-2-methylbut-2-enoate (CID 71261134) is methyl (Z)-4-[15-amino-16-cyano-20-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-2-methylbut-2-enoate.

What is the SMILES notation for methyl (Z)-4-[15-amino-16-cyano-20-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-2-methylbut-2-enoate?

The canonical SMILES for methyl (Z)-4-[15-amino-16-cyano-20-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-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=C3C2C(C#N)=C(N)N1)C=CC(C)(CCC=C(C)C)O4.

What is the InChIKey of methyl (Z)-4-[15-amino-16-cyano-20-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-2-methylbut-2-enoate?

The InChIKey is ZSRCUEGCHWSRAG-MYYYXRDXSA-N. The full InChI is InChI=1S/C43H53N3O7/c1-22(2)12-11-17-41(8)18-16-27-35(52-41)26(14-13-23(3)4)37-32(36(27)50-9)34-33-31(29(21-44)39(45)46-34)28-20-30(24(5)6)43(33,53-37)42(49,38(28)47)19-15-25(7)40(48)51-10/h12-13,15-16,18,24,28,30-31,46,49H,11,14,17,19-20,45H2,1-10H3/b25-15-.

What are the key properties of methyl (Z)-4-[15-amino-16-cyano-20-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-2-methylbut-2-enoate?

methyl (Z)-4-[15-amino-16-cyano-20-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-2-methylbut-2-enoate has a molecular weight of 723.91 g/mol, XLogP of 6.99, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-4-[15-amino-16-cyano-20-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 71261134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).