[17-amino-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-22-[2-hydroxy-1-(3-hydroxyphenyl)ethyl]-4-(hydroxymethyl)-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16,20-hexaen-11-yl] 2-methylbut-2-enoate

C42H48N4O9 — CID 163149554

About [17-amino-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-22-[2-hydroxy-1-(3-hydroxyphenyl)ethyl]-4-(hydroxymethyl)-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16,20-hexaen-11-yl] 2-methylbut-2-enoate

[17-amino-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-22-[2-hydroxy-1-(3-hydroxyphenyl)ethyl]-4-(hydroxymethyl)-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16,20-hexaen-11-yl] 2-methylbut-2-enoate (PubChem CID 163149554) has the molecular formula C42H48N4O9 and a molecular weight of 752.87 g/mol. Its IUPAC name is [17-amino-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-22-[2-hydroxy-1-(3-hydroxyphenyl)ethyl]-4-(hydroxymethyl)-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16,20-hexaen-11-yl] 2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [17-amino-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-22-[2-hydroxy-1-(3-hydroxyphenyl)ethyl]-4-(hydroxymethyl)-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16,20-hexaen-11-yl] 2-methylbut-2-enoate
• PubChem CID: 163149554
• Molecular Formula: C42H48N4O9
• Molecular Weight: 752.87 g/mol
• Exact Mass: 752.34
• IUPAC Name: [17-amino-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-22-[2-hydroxy-1-(3-hydroxyphenyl)ethyl]-4-(hydroxymethyl)-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16,20-hexaen-11-yl] 2-methylbut-2-enoate
• SMILES: CC=C(C)C(=O)OC1Cc2c3c(c4oc(CO)cc(=O)c4c2O)C(C(CO)c2cccc(O)c2)C2=CCNC(N)=C2CCC(CC2=CNC(N)C=C2)C1(C)O3
• InChI: InChI=1S/C42H48N4O9/c1-4-21(2)41(52)54-32-17-29-37(51)35-31(50)16-26(19-47)53-39(35)36-34(30(20-48)23-6-5-7-25(49)15-23)27-12-13-45-40(44)28(27)10-9-24(42(32,3)55-38(29)36)14-22-8-11-33(43)46-18-22/h4-8,11-12,15-16,18,24,30,32-34,45-49,51H,9-10,13-14,17,19-20,43-44H2,1-3H3
• InChIKey: MVIFCHDRWKYWLR-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 222.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.87
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [17-amino-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-22-[2-hydroxy-1-(3-hydroxyphenyl)ethyl]-4-(hydroxymethyl)-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16,20-hexaen-11-yl] 2-methylbut-2-enoate?

The IUPAC name of [17-amino-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-22-[2-hydroxy-1-(3-hydroxyphenyl)ethyl]-4-(hydroxymethyl)-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16,20-hexaen-11-yl] 2-methylbut-2-enoate (CID 163149554) is [17-amino-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-22-[2-hydroxy-1-(3-hydroxyphenyl)ethyl]-4-(hydroxymethyl)-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16,20-hexaen-11-yl] 2-methylbut-2-enoate.

What is the SMILES notation for [17-amino-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-22-[2-hydroxy-1-(3-hydroxyphenyl)ethyl]-4-(hydroxymethyl)-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16,20-hexaen-11-yl] 2-methylbut-2-enoate?

The canonical SMILES for [17-amino-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-22-[2-hydroxy-1-(3-hydroxyphenyl)ethyl]-4-(hydroxymethyl)-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16,20-hexaen-11-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)OC1Cc2c3c(c4oc(CO)cc(=O)c4c2O)C(C(CO)c2cccc(O)c2)C2=CCNC(N)=C2CCC(CC2=CNC(N)C=C2)C1(C)O3.

What is the InChIKey of [17-amino-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-22-[2-hydroxy-1-(3-hydroxyphenyl)ethyl]-4-(hydroxymethyl)-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16,20-hexaen-11-yl] 2-methylbut-2-enoate?

The InChIKey is MVIFCHDRWKYWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N4O9/c1-4-21(2)41(52)54-32-17-29-37(51)35-31(50)16-26(19-47)53-39(35)36-34(30(20-48)23-6-5-7-25(49)15-23)27-12-13-45-40(44)28(27)10-9-24(42(32,3)55-38(29)36)14-22-8-11-33(43)46-18-22/h4-8,11-12,15-16,18,24,30,32-34,45-49,51H,9-10,13-14,17,19-20,43-44H2,1-3H3.

What are the key properties of [17-amino-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-22-[2-hydroxy-1-(3-hydroxyphenyl)ethyl]-4-(hydroxymethyl)-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16,20-hexaen-11-yl] 2-methylbut-2-enoate?

[17-amino-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-22-[2-hydroxy-1-(3-hydroxyphenyl)ethyl]-4-(hydroxymethyl)-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16,20-hexaen-11-yl] 2-methylbut-2-enoate has a molecular weight of 752.87 g/mol, XLogP of 3.96, 8 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [17-amino-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-22-[2-hydroxy-1-(3-hydroxyphenyl)ethyl]-4-(hydroxymethyl)-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16,20-hexaen-11-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 163149554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).