[(1S,5R,10S,12R,13R,14R,18S,22S,23S,26S,29S,30S,32S,34R)-16-[[(1S,2R)-1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-hydroxycyclopentyl]methylimino]-32-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-12,39-dihydroxy-14-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-33,41-dioxa-11,15,17-triazaoctacyclo[20.12.7.136,40.01,26.05,10.013,18.018,23.029,34]dotetraconta-36(42),37,39-trien-3,24-diyn-30-yl] acetate

C70H83N9O10 — CID 163167443

About [(1S,5R,10S,12R,13R,14R,18S,22S,23S,26S,29S,30S,32S,34R)-16-[[(1S,2R)-1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-hydroxycyclopentyl]methylimino]-32-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-12,39-dihydroxy-14-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-33,41-dioxa-11,15,17-triazaoctacyclo[20.12.7.136,40.01,26.05,10.013,18.018,23.029,34]dotetraconta-36(42),37,39-trien-3,24-diyn-30-yl] acetate

[(1S,5R,10S,12R,13R,14R,18S,22S,23S,26S,29S,30S,32S,34R)-16-[[(1S,2R)-1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-hydroxycyclopentyl]methylimino]-32-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-12,39-dihydroxy-14-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-33,41-dioxa-11,15,17-triazaoctacyclo[20.12.7.136,40.01,26.05,10.013,18.018,23.029,34]dotetraconta-36(42),37,39-trien-3,24-diyn-30-yl] acetate (PubChem CID 163167443) has the molecular formula C70H83N9O10 and a molecular weight of 1210.49 g/mol. Its IUPAC name is [(1S,5R,10S,12R,13R,14R,18S,22S,23S,26S,29S,30S,32S,34R)-16-[[(1S,2R)-1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-hydroxycyclopentyl]methylimino]-32-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-12,39-dihydroxy-14-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-33,41-dioxa-11,15,17-triazaoctacyclo[20.12.7.136,40.01,26.05,10.013,18.018,23.029,34]dotetraconta-36(42),37,39-trien-3,24-diyn-30-yl] acetate.

Molecular Properties

• Compound Name: [(1S,5R,10S,12R,13R,14R,18S,22S,23S,26S,29S,30S,32S,34R)-16-[[(1S,2R)-1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-hydroxycyclopentyl]methylimino]-32-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-12,39-dihydroxy-14-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-33,41-dioxa-11,15,17-triazaoctacyclo[20.12.7.136,40.01,26.05,10.013,18.018,23.029,34]dotetraconta-36(42),37,39-trien-3,24-diyn-30-yl] acetate
• PubChem CID: 163167443
• Molecular Formula: C70H83N9O10
• Molecular Weight: 1210.49 g/mol
• Exact Mass: 1209.63
• IUPAC Name: [(1S,5R,10S,12R,13R,14R,18S,22S,23S,26S,29S,30S,32S,34R)-16-[[(1S,2R)-1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-hydroxycyclopentyl]methylimino]-32-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-12,39-dihydroxy-14-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-33,41-dioxa-11,15,17-triazaoctacyclo[20.12.7.136,40.01,26.05,10.013,18.018,23.029,34]dotetraconta-36(42),37,39-trien-3,24-diyn-30-yl] acetate
• SMILES: CC(=O)O[C@H]1C[C@@H](c2cc(O)c(O)c(OCCc3cccnc3)c2)O[C@@H]2[C@H]1CC[C@H]1C#C[C@@H]3[C@@H]4CCC[C@]35N/C(=N/C[C@@]3(CC6=CCNC(N)=C6)CCC[C@H]3O)N[C@H](n3cc6cc[nH]c6c3)[C@@H]5[C@@H](O)N[C@H]3CCCC[C@@H]3C#CC[C@@]12Cc1ccc(O)c(c1)O4
• InChI: InChI=1S/C70H83N9O10/c1-41(80)87-57-34-56(47-32-54(82)63(84)59(33-47)86-29-22-42-8-7-26-72-37-42)89-64-49(57)17-15-48-16-18-50-55-12-5-25-70(50)62(66(85)76-51-11-3-2-9-45(51)10-4-24-69(48,64)36-43-14-19-53(81)58(30-43)88-55)65(79-38-46-21-28-73-52(46)39-79)77-67(78-70)75-40-68(23-6-13-60(68)83)35-44-20-27-74-61(71)31-44/h7-8,14,19-21,26,28,30-33,37-39,45,48-51,55-57,60,62,64-66,73-74,76,81-85H,2-3,5-6,9,11-13,15,17,22-25,27,29,34-36,40,71H2,1H3,(H2,75,77,78)/t45-,48+,49+,50-,51+,55+,56+,57+,60-,62-,64-,65-,66-,68+,69-,70+/m1/s1
• InChIKey: UABNMPZACPDYLY-PODSJARZSA-N
• XLogP: 7.91
• TPSA: 275.25 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1210.49
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,10S,12R,13R,14R,18S,22S,23S,26S,29S,30S,32S,34R)-16-[[(1S,2R)-1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-hydroxycyclopentyl]methylimino]-32-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-12,39-dihydroxy-14-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-33,41-dioxa-11,15,17-triazaoctacyclo[20.12.7.136,40.01,26.05,10.013,18.018,23.029,34]dotetraconta-36(42),37,39-trien-3,24-diyn-30-yl] acetate?

The IUPAC name of [(1S,5R,10S,12R,13R,14R,18S,22S,23S,26S,29S,30S,32S,34R)-16-[[(1S,2R)-1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-hydroxycyclopentyl]methylimino]-32-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-12,39-dihydroxy-14-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-33,41-dioxa-11,15,17-triazaoctacyclo[20.12.7.136,40.01,26.05,10.013,18.018,23.029,34]dotetraconta-36(42),37,39-trien-3,24-diyn-30-yl] acetate (CID 163167443) is [(1S,5R,10S,12R,13R,14R,18S,22S,23S,26S,29S,30S,32S,34R)-16-[[(1S,2R)-1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-hydroxycyclopentyl]methylimino]-32-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-12,39-dihydroxy-14-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-33,41-dioxa-11,15,17-triazaoctacyclo[20.12.7.136,40.01,26.05,10.013,18.018,23.029,34]dotetraconta-36(42),37,39-trien-3,24-diyn-30-yl] acetate.

What is the SMILES notation for [(1S,5R,10S,12R,13R,14R,18S,22S,23S,26S,29S,30S,32S,34R)-16-[[(1S,2R)-1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-hydroxycyclopentyl]methylimino]-32-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-12,39-dihydroxy-14-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-33,41-dioxa-11,15,17-triazaoctacyclo[20.12.7.136,40.01,26.05,10.013,18.018,23.029,34]dotetraconta-36(42),37,39-trien-3,24-diyn-30-yl] acetate?

The canonical SMILES for [(1S,5R,10S,12R,13R,14R,18S,22S,23S,26S,29S,30S,32S,34R)-16-[[(1S,2R)-1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-hydroxycyclopentyl]methylimino]-32-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-12,39-dihydroxy-14-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-33,41-dioxa-11,15,17-triazaoctacyclo[20.12.7.136,40.01,26.05,10.013,18.018,23.029,34]dotetraconta-36(42),37,39-trien-3,24-diyn-30-yl] acetate is CC(=O)O[C@H]1C[C@@H](c2cc(O)c(O)c(OCCc3cccnc3)c2)O[C@@H]2[C@H]1CC[C@H]1C#C[C@@H]3[C@@H]4CCC[C@]35N/C(=N/C[C@@]3(CC6=CCNC(N)=C6)CCC[C@H]3O)N[C@H](n3cc6cc[nH]c6c3)[C@@H]5[C@@H](O)N[C@H]3CCCC[C@@H]3C#CC[C@@]12Cc1ccc(O)c(c1)O4.

What is the InChIKey of [(1S,5R,10S,12R,13R,14R,18S,22S,23S,26S,29S,30S,32S,34R)-16-[[(1S,2R)-1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-hydroxycyclopentyl]methylimino]-32-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-12,39-dihydroxy-14-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-33,41-dioxa-11,15,17-triazaoctacyclo[20.12.7.136,40.01,26.05,10.013,18.018,23.029,34]dotetraconta-36(42),37,39-trien-3,24-diyn-30-yl] acetate?

The InChIKey is UABNMPZACPDYLY-PODSJARZSA-N. The full InChI is InChI=1S/C70H83N9O10/c1-41(80)87-57-34-56(47-32-54(82)63(84)59(33-47)86-29-22-42-8-7-26-72-37-42)89-64-49(57)17-15-48-16-18-50-55-12-5-25-70(50)62(66(85)76-51-11-3-2-9-45(51)10-4-24-69(48,64)36-43-14-19-53(81)58(30-43)88-55)65(79-38-46-21-28-73-52(46)39-79)77-67(78-70)75-40-68(23-6-13-60(68)83)35-44-20-27-74-61(71)31-44/h7-8,14,19-21,26,28,30-33,37-39,45,48-51,55-57,60,62,64-66,73-74,76,81-85H,2-3,5-6,9,11-13,15,17,22-25,27,29,34-36,40,71H2,1H3,(H2,75,77,78)/t45-,48+,49+,50-,51+,55+,56+,57+,60-,62-,64-,65-,66-,68+,69-,70+/m1/s1.

What are the key properties of [(1S,5R,10S,12R,13R,14R,18S,22S,23S,26S,29S,30S,32S,34R)-16-[[(1S,2R)-1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-hydroxycyclopentyl]methylimino]-32-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-12,39-dihydroxy-14-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-33,41-dioxa-11,15,17-triazaoctacyclo[20.12.7.136,40.01,26.05,10.013,18.018,23.029,34]dotetraconta-36(42),37,39-trien-3,24-diyn-30-yl] acetate?

[(1S,5R,10S,12R,13R,14R,18S,22S,23S,26S,29S,30S,32S,34R)-16-[[(1S,2R)-1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-hydroxycyclopentyl]methylimino]-32-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-12,39-dihydroxy-14-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-33,41-dioxa-11,15,17-triazaoctacyclo[20.12.7.136,40.01,26.05,10.013,18.018,23.029,34]dotetraconta-36(42),37,39-trien-3,24-diyn-30-yl] acetate has a molecular weight of 1210.49 g/mol, XLogP of 7.91, 11 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5R,10S,12R,13R,14R,18S,22S,23S,26S,29S,30S,32S,34R)-16-[[(1S,2R)-1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-hydroxycyclopentyl]methylimino]-32-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-12,39-dihydroxy-14-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-33,41-dioxa-11,15,17-triazaoctacyclo[20.12.7.136,40.01,26.05,10.013,18.018,23.029,34]dotetraconta-36(42),37,39-trien-3,24-diyn-30-yl] acetate is sourced from PubChem (CID 163167443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).