methyl (Z)-4-[11-[[(4aS,6R,7S,8S,8aR)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-15-amino-16-cyano-20-hydroxy-7,14-dimethyl-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

C52H67N3O12 — CID 89410103

About methyl (Z)-4-[11-[[(4aS,6R,7S,8S,8aR)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-15-amino-16-cyano-20-hydroxy-7,14-dimethyl-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-[11-[[(4aS,6R,7S,8S,8aR)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-15-amino-16-cyano-20-hydroxy-7,14-dimethyl-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 89410103) has the molecular formula C52H67N3O12 and a molecular weight of 926.12 g/mol. Its IUPAC name is methyl (Z)-4-[11-[[(4aS,6R,7S,8S,8aR)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-15-amino-16-cyano-20-hydroxy-7,14-dimethyl-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-[11-[[(4aS,6R,7S,8S,8aR)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-15-amino-16-cyano-20-hydroxy-7,14-dimethyl-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: 89410103
• Molecular Formula: C52H67N3O12
• Molecular Weight: 926.12 g/mol
• Exact Mass: 925.47
• IUPAC Name: methyl (Z)-4-[11-[[(4aS,6R,7S,8S,8aR)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-15-amino-16-cyano-20-hydroxy-7,14-dimethyl-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(O[C@H]5O[C@H]6COC(C)(C)O[C@@H]6[C@@H](O)[C@@H]5O)c1C1=C3C2C(C#N)=C(N)N1C)C=CC(C)(CCC=C(C)C)O4
• InChI: InChI=1S/C52H67N3O12/c1-25(2)14-13-19-50(10)20-18-30-41(66-50)29(16-15-26(3)4)43-36(42(30)64-48-40(57)39(56)44-34(63-48)24-62-49(8,9)65-44)38-37-35(32(23-53)46(54)55(38)11)31-22-33(27(5)6)52(37,67-43)51(60,45(31)58)21-17-28(7)47(59)61-12/h14-15,17-18,20,27,31,33-35,39-40,44,48,56-57,60H,13,16,19,21-22,24,54H2,1-12H3/b28-17-/t31?,33?,34-,35?,39-,40-,44-,48+,50?,51?,52?/m0/s1
• InChIKey: YTPJBADVKWQJTK-YGVMOSKBSA-N
• XLogP: 6.30
• TPSA: 212.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.12
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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-[11-[[(4aS,6R,7S,8S,8aR)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-15-amino-16-cyano-20-hydroxy-7,14-dimethyl-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-[11-[[(4aS,6R,7S,8S,8aR)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-15-amino-16-cyano-20-hydroxy-7,14-dimethyl-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 89410103) is methyl (Z)-4-[11-[[(4aS,6R,7S,8S,8aR)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-15-amino-16-cyano-20-hydroxy-7,14-dimethyl-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-[11-[[(4aS,6R,7S,8S,8aR)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-15-amino-16-cyano-20-hydroxy-7,14-dimethyl-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-[11-[[(4aS,6R,7S,8S,8aR)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-15-amino-16-cyano-20-hydroxy-7,14-dimethyl-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(O[C@H]5O[C@H]6COC(C)(C)O[C@@H]6[C@@H](O)[C@@H]5O)c1C1=C3C2C(C#N)=C(N)N1C)C=CC(C)(CCC=C(C)C)O4.

What is the InChIKey of methyl (Z)-4-[11-[[(4aS,6R,7S,8S,8aR)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-15-amino-16-cyano-20-hydroxy-7,14-dimethyl-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 YTPJBADVKWQJTK-YGVMOSKBSA-N. The full InChI is InChI=1S/C52H67N3O12/c1-25(2)14-13-19-50(10)20-18-30-41(66-50)29(16-15-26(3)4)43-36(42(30)64-48-40(57)39(56)44-34(63-48)24-62-49(8,9)65-44)38-37-35(32(23-53)46(54)55(38)11)31-22-33(27(5)6)52(37,67-43)51(60,45(31)58)21-17-28(7)47(59)61-12/h14-15,17-18,20,27,31,33-35,39-40,44,48,56-57,60H,13,16,19,21-22,24,54H2,1-12H3/b28-17-/t31?,33?,34-,35?,39-,40-,44-,48+,50?,51?,52?/m0/s1.

What are the key properties of methyl (Z)-4-[11-[[(4aS,6R,7S,8S,8aR)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-15-amino-16-cyano-20-hydroxy-7,14-dimethyl-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-[11-[[(4aS,6R,7S,8S,8aR)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-15-amino-16-cyano-20-hydroxy-7,14-dimethyl-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 926.12 g/mol, XLogP of 6.30, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-4-[11-[[(4aS,6R,7S,8S,8aR)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-15-amino-16-cyano-20-hydroxy-7,14-dimethyl-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 89410103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).