[(3'S,4S,4'S,5R,6S,6'S,8'S,9'S,12'R,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-[(R)-hydroxy(methylamino)methyl]-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),22,24-trien-13-yne]-8'-yl] acetate

C58H69N9O9 — CID 163169607

About [(3'S,4S,4'S,5R,6S,6'S,8'S,9'S,12'R,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-[(R)-hydroxy(methylamino)methyl]-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),22,24-trien-13-yne]-8'-yl] acetate

[(3'S,4S,4'S,5R,6S,6'S,8'S,9'S,12'R,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-[(R)-hydroxy(methylamino)methyl]-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),22,24-trien-13-yne]-8'-yl] acetate (PubChem CID 163169607) has the molecular formula C58H69N9O9 and a molecular weight of 1036.24 g/mol. Its IUPAC name is [(3'S,4S,4'S,5R,6S,6'S,8'S,9'S,12'R,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-[(R)-hydroxy(methylamino)methyl]-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),22,24-trien-13-yne]-8'-yl] acetate.

Molecular Properties

• Compound Name: [(3'S,4S,4'S,5R,6S,6'S,8'S,9'S,12'R,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-[(R)-hydroxy(methylamino)methyl]-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),22,24-trien-13-yne]-8'-yl] acetate
• PubChem CID: 163169607
• Molecular Formula: C58H69N9O9
• Molecular Weight: 1036.24 g/mol
• Exact Mass: 1035.52
• IUPAC Name: [(3'S,4S,4'S,5R,6S,6'S,8'S,9'S,12'R,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-[(R)-hydroxy(methylamino)methyl]-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),22,24-trien-13-yne]-8'-yl] acetate
• SMILES: CN[C@H](O)[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]4CC[C@H]3C#C[C@@H]12
• InChI: InChI=1S/C58H69N9O9/c1-33(68)74-48-29-47(39-27-45(70)53(71)50(28-39)73-23-17-35-7-4-19-61-30-35)76-54-40(48)12-10-37-11-13-42-46(75-49-25-36(24-41(37)54)9-14-44(49)69)8-3-18-58(42)52(56(72)60-2)55(67-31-38-16-22-62-43(38)32-67)65-57(66-58)64-20-5-6-34-15-21-63-51(59)26-34/h4,7,9,14-16,19,22,25-28,30-32,37,40-42,46-48,52,54-56,60,62-63,69-72H,3,5-6,8,10,12,17-18,20-21,23-24,29,59H2,1-2H3,(H2,64,65,66)/t37-,40-,41-,42-,46+,47-,48-,52+,54+,55-,56+,58-/m0/s1
• InChIKey: UVBKSYDLWPMYFZ-OUXZAOKSSA-N
• XLogP: 6.06
• TPSA: 255.02 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1036.24
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3'S,4S,4'S,5R,6S,6'S,8'S,9'S,12'R,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-[(R)-hydroxy(methylamino)methyl]-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),22,24-trien-13-yne]-8'-yl] acetate?

The IUPAC name of [(3'S,4S,4'S,5R,6S,6'S,8'S,9'S,12'R,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-[(R)-hydroxy(methylamino)methyl]-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),22,24-trien-13-yne]-8'-yl] acetate (CID 163169607) is [(3'S,4S,4'S,5R,6S,6'S,8'S,9'S,12'R,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-[(R)-hydroxy(methylamino)methyl]-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),22,24-trien-13-yne]-8'-yl] acetate.

What is the SMILES notation for [(3'S,4S,4'S,5R,6S,6'S,8'S,9'S,12'R,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-[(R)-hydroxy(methylamino)methyl]-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),22,24-trien-13-yne]-8'-yl] acetate?

The canonical SMILES for [(3'S,4S,4'S,5R,6S,6'S,8'S,9'S,12'R,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-[(R)-hydroxy(methylamino)methyl]-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),22,24-trien-13-yne]-8'-yl] acetate is CN[C@H](O)[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]4CC[C@H]3C#C[C@@H]12.

What is the InChIKey of [(3'S,4S,4'S,5R,6S,6'S,8'S,9'S,12'R,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-[(R)-hydroxy(methylamino)methyl]-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),22,24-trien-13-yne]-8'-yl] acetate?

The InChIKey is UVBKSYDLWPMYFZ-OUXZAOKSSA-N. The full InChI is InChI=1S/C58H69N9O9/c1-33(68)74-48-29-47(39-27-45(70)53(71)50(28-39)73-23-17-35-7-4-19-61-30-35)76-54-40(48)12-10-37-11-13-42-46(75-49-25-36(24-41(37)54)9-14-44(49)69)8-3-18-58(42)52(56(72)60-2)55(67-31-38-16-22-62-43(38)32-67)65-57(66-58)64-20-5-6-34-15-21-63-51(59)26-34/h4,7,9,14-16,19,22,25-28,30-32,37,40-42,46-48,52,54-56,60,62-63,69-72H,3,5-6,8,10,12,17-18,20-21,23-24,29,59H2,1-2H3,(H2,64,65,66)/t37-,40-,41-,42-,46+,47-,48-,52+,54+,55-,56+,58-/m0/s1.

What are the key properties of [(3'S,4S,4'S,5R,6S,6'S,8'S,9'S,12'R,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-[(R)-hydroxy(methylamino)methyl]-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),22,24-trien-13-yne]-8'-yl] acetate?

[(3'S,4S,4'S,5R,6S,6'S,8'S,9'S,12'R,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-[(R)-hydroxy(methylamino)methyl]-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),22,24-trien-13-yne]-8'-yl] acetate has a molecular weight of 1036.24 g/mol, XLogP of 6.06, 13 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3'S,4S,4'S,5R,6S,6'S,8'S,9'S,12'R,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-[(R)-hydroxy(methylamino)methyl]-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),22,24-trien-13-yne]-8'-yl] acetate is sourced from PubChem (CID 163169607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).