[(3'R,4S,4'S,5R,6S,6'S,8'S,9'S,12'S,15'R,20'R)-2-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-6'-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23'-hydroxy-5-(methylaminomethyl)-6-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[1,3-diazinane-4,16'-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),10,22,24-tetraen-13-yne]-8'-yl] acetate

C58H67N9O8 — CID 163134159

About [(3'R,4S,4'S,5R,6S,6'S,8'S,9'S,12'S,15'R,20'R)-2-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-6'-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23'-hydroxy-5-(methylaminomethyl)-6-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[1,3-diazinane-4,16'-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),10,22,24-tetraen-13-yne]-8'-yl] acetate

[(3'R,4S,4'S,5R,6S,6'S,8'S,9'S,12'S,15'R,20'R)-2-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-6'-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23'-hydroxy-5-(methylaminomethyl)-6-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[1,3-diazinane-4,16'-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),10,22,24-tetraen-13-yne]-8'-yl] acetate (PubChem CID 163134159) has the molecular formula C58H67N9O8 and a molecular weight of 1018.23 g/mol. Its IUPAC name is [(3'R,4S,4'S,5R,6S,6'S,8'S,9'S,12'S,15'R,20'R)-2-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-6'-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23'-hydroxy-5-(methylaminomethyl)-6-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[1,3-diazinane-4,16'-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),10,22,24-tetraen-13-yne]-8'-yl] acetate.

Molecular Properties

• Compound Name: [(3'R,4S,4'S,5R,6S,6'S,8'S,9'S,12'S,15'R,20'R)-2-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-6'-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23'-hydroxy-5-(methylaminomethyl)-6-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[1,3-diazinane-4,16'-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),10,22,24-tetraen-13-yne]-8'-yl] acetate
• PubChem CID: 163134159
• Molecular Formula: C58H67N9O8
• Molecular Weight: 1018.23 g/mol
• Exact Mass: 1017.51
• IUPAC Name: [(3'R,4S,4'S,5R,6S,6'S,8'S,9'S,12'S,15'R,20'R)-2-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-6'-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23'-hydroxy-5-(methylaminomethyl)-6-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[1,3-diazinane-4,16'-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),10,22,24-tetraen-13-yne]-8'-yl] acetate
• SMILES: CNC[C@H]1[C@H](n2cc3cc[nH]c3c2)N/C(=N\CCCC2=CCNC(N)=C2)N[C@@]12CCC[C@H]1Oc3cc(ccc3O)C[C@H]3[C@@H]4O[C@H](c5cc(O)c(O)c(OCCc6cccnc6)c5)C[C@H](OC(C)=O)[C@@H]4C=C[C@@H]3C#C[C@@H]12
• InChI: InChI=1S/C58H67N9O8/c1-34(68)73-50-29-49(40-27-47(70)54(71)52(28-40)72-23-17-36-7-4-19-61-30-36)75-55-41(50)12-10-38-11-13-43-48(74-51-25-37(24-42(38)55)9-14-46(51)69)8-3-18-58(43)44(31-60-2)56(67-32-39-16-22-62-45(39)33-67)65-57(66-58)64-20-5-6-35-15-21-63-53(59)26-35/h4,7,9-10,12,14-16,19,22,25-28,30,32-33,38,41-44,48-50,55-56,60,62-63,69-71H,3,5-6,8,17-18,20-21,23-24,29,31,59H2,1-2H3,(H2,64,65,66)/t38-,41+,42-,43+,44+,48-,49+,50+,55-,56+,58-/m1/s1
• InChIKey: HHJQVQUFKVDINK-PCLSNFABSA-N
• XLogP: 6.52
• TPSA: 234.79 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1018.23
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3'R,4S,4'S,5R,6S,6'S,8'S,9'S,12'S,15'R,20'R)-2-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-6'-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23'-hydroxy-5-(methylaminomethyl)-6-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[1,3-diazinane-4,16'-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),10,22,24-tetraen-13-yne]-8'-yl] acetate?

The IUPAC name of [(3'R,4S,4'S,5R,6S,6'S,8'S,9'S,12'S,15'R,20'R)-2-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-6'-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23'-hydroxy-5-(methylaminomethyl)-6-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[1,3-diazinane-4,16'-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),10,22,24-tetraen-13-yne]-8'-yl] acetate (CID 163134159) is [(3'R,4S,4'S,5R,6S,6'S,8'S,9'S,12'S,15'R,20'R)-2-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-6'-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23'-hydroxy-5-(methylaminomethyl)-6-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[1,3-diazinane-4,16'-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),10,22,24-tetraen-13-yne]-8'-yl] acetate.

What is the SMILES notation for [(3'R,4S,4'S,5R,6S,6'S,8'S,9'S,12'S,15'R,20'R)-2-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-6'-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23'-hydroxy-5-(methylaminomethyl)-6-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[1,3-diazinane-4,16'-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),10,22,24-tetraen-13-yne]-8'-yl] acetate?

The canonical SMILES for [(3'R,4S,4'S,5R,6S,6'S,8'S,9'S,12'S,15'R,20'R)-2-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-6'-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23'-hydroxy-5-(methylaminomethyl)-6-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[1,3-diazinane-4,16'-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),10,22,24-tetraen-13-yne]-8'-yl] acetate is CNC[C@H]1[C@H](n2cc3cc[nH]c3c2)N/C(=N\CCCC2=CCNC(N)=C2)N[C@@]12CCC[C@H]1Oc3cc(ccc3O)C[C@H]3[C@@H]4O[C@H](c5cc(O)c(O)c(OCCc6cccnc6)c5)C[C@H](OC(C)=O)[C@@H]4C=C[C@@H]3C#C[C@@H]12.

What is the InChIKey of [(3'R,4S,4'S,5R,6S,6'S,8'S,9'S,12'S,15'R,20'R)-2-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-6'-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23'-hydroxy-5-(methylaminomethyl)-6-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[1,3-diazinane-4,16'-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),10,22,24-tetraen-13-yne]-8'-yl] acetate?

The InChIKey is HHJQVQUFKVDINK-PCLSNFABSA-N. The full InChI is InChI=1S/C58H67N9O8/c1-34(68)73-50-29-49(40-27-47(70)54(71)52(28-40)72-23-17-36-7-4-19-61-30-36)75-55-41(50)12-10-38-11-13-43-48(74-51-25-37(24-42(38)55)9-14-46(51)69)8-3-18-58(43)44(31-60-2)56(67-32-39-16-22-62-45(39)33-67)65-57(66-58)64-20-5-6-35-15-21-63-53(59)26-35/h4,7,9-10,12,14-16,19,22,25-28,30,32-33,38,41-44,48-50,55-56,60,62-63,69-71H,3,5-6,8,17-18,20-21,23-24,29,31,59H2,1-2H3,(H2,64,65,66)/t38-,41+,42-,43+,44+,48-,49+,50+,55-,56+,58-/m1/s1.

What are the key properties of [(3'R,4S,4'S,5R,6S,6'S,8'S,9'S,12'S,15'R,20'R)-2-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-6'-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23'-hydroxy-5-(methylaminomethyl)-6-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[1,3-diazinane-4,16'-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),10,22,24-tetraen-13-yne]-8'-yl] acetate?

[(3'R,4S,4'S,5R,6S,6'S,8'S,9'S,12'S,15'R,20'R)-2-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-6'-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23'-hydroxy-5-(methylaminomethyl)-6-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[1,3-diazinane-4,16'-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),10,22,24-tetraen-13-yne]-8'-yl] acetate has a molecular weight of 1018.23 g/mol, XLogP of 6.52, 13 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3'R,4S,4'S,5R,6S,6'S,8'S,9'S,12'S,15'R,20'R)-2-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-6'-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23'-hydroxy-5-(methylaminomethyl)-6-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[1,3-diazinane-4,16'-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),10,22,24-tetraen-13-yne]-8'-yl] acetate is sourced from PubChem (CID 163134159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).