26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-4'-(2-hydroxypropylamino)-36-methoxy-15,19-dioxo-4'-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)spiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,2'-cyclopentane]-1'-carbaldehyde

C62H70N4O11 — CID 162837317

About 26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-4'-(2-hydroxypropylamino)-36-methoxy-15,19-dioxo-4'-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)spiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,2'-cyclopentane]-1'-carbaldehyde

26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-4'-(2-hydroxypropylamino)-36-methoxy-15,19-dioxo-4'-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)spiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,2'-cyclopentane]-1'-carbaldehyde (PubChem CID 162837317) has the molecular formula C62H70N4O11 and a molecular weight of 1047.26 g/mol. Its IUPAC name is 26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-4'-(2-hydroxypropylamino)-36-methoxy-15,19-dioxo-4'-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)spiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,2'-cyclopentane]-1'-carbaldehyde.

Molecular Properties

• Compound Name: 26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-4'-(2-hydroxypropylamino)-36-methoxy-15,19-dioxo-4'-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)spiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,2'-cyclopentane]-1'-carbaldehyde
• PubChem CID: 162837317
• Molecular Formula: C62H70N4O11
• Molecular Weight: 1047.26 g/mol
• Exact Mass: 1046.50
• IUPAC Name: 26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-4'-(2-hydroxypropylamino)-36-methoxy-15,19-dioxo-4'-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)spiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,2'-cyclopentane]-1'-carbaldehyde
• SMILES: COc1cc2c(cc1O)C1=CC3CC4(CC(Cn5ccc6[nH]ccc65)(NCC(C)O)CC4C=O)C4CC(O)CCC4C3C2CC(=O)CC(CCc2ccc(O)c(OCCO)c2)OC(=O)CC#CCc2c1[nH]c1ccccc21
• InChI: InChI=1S/C62H70N4O11/c1-36(69)32-64-61(35-66-20-18-52-53(66)17-19-63-52)31-39(33-68)62(34-61)30-38-24-49-46-28-55(73)56(75-2)29-47(46)48(59(38)45-15-13-40(70)27-50(45)62)26-41(71)25-42(14-11-37-12-16-54(72)57(23-37)76-22-21-67)77-58(74)10-6-4-8-44-43-7-3-5-9-51(43)65-60(44)49/h3,5,7,9,12,16-20,23-24,28-29,33,36,38-40,42,45,48,50,59,63-65,67,69-70,72-73H,8,10-11,13-15,21-22,25-27,30-32,34-35H2,1-2H3
• InChIKey: NVFIXXOIVIOFLK-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 228.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1047.26
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-4'-(2-hydroxypropylamino)-36-methoxy-15,19-dioxo-4'-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)spiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,2'-cyclopentane]-1'-carbaldehyde?

The IUPAC name of 26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-4'-(2-hydroxypropylamino)-36-methoxy-15,19-dioxo-4'-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)spiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,2'-cyclopentane]-1'-carbaldehyde (CID 162837317) is 26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-4'-(2-hydroxypropylamino)-36-methoxy-15,19-dioxo-4'-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)spiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,2'-cyclopentane]-1'-carbaldehyde.

What is the SMILES notation for 26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-4'-(2-hydroxypropylamino)-36-methoxy-15,19-dioxo-4'-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)spiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,2'-cyclopentane]-1'-carbaldehyde?

The canonical SMILES for 26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-4'-(2-hydroxypropylamino)-36-methoxy-15,19-dioxo-4'-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)spiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,2'-cyclopentane]-1'-carbaldehyde is COc1cc2c(cc1O)C1=CC3CC4(CC(Cn5ccc6[nH]ccc65)(NCC(C)O)CC4C=O)C4CC(O)CCC4C3C2CC(=O)CC(CCc2ccc(O)c(OCCO)c2)OC(=O)CC#CCc2c1[nH]c1ccccc21.

What is the InChIKey of 26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-4'-(2-hydroxypropylamino)-36-methoxy-15,19-dioxo-4'-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)spiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,2'-cyclopentane]-1'-carbaldehyde?

The InChIKey is NVFIXXOIVIOFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H70N4O11/c1-36(69)32-64-61(35-66-20-18-52-53(66)17-19-63-52)31-39(33-68)62(34-61)30-38-24-49-46-28-55(73)56(75-2)29-47(46)48(59(38)45-15-13-40(70)27-50(45)62)26-41(71)25-42(14-11-37-12-16-54(72)57(23-37)76-22-21-67)77-58(74)10-6-4-8-44-43-7-3-5-9-51(43)65-60(44)49/h3,5,7,9,12,16-20,23-24,28-29,33,36,38-40,42,45,48,50,59,63-65,67,69-70,72-73H,8,10-11,13-15,21-22,25-27,30-32,34-35H2,1-2H3.

What are the key properties of 26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-4'-(2-hydroxypropylamino)-36-methoxy-15,19-dioxo-4'-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)spiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,2'-cyclopentane]-1'-carbaldehyde?

26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-4'-(2-hydroxypropylamino)-36-methoxy-15,19-dioxo-4'-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)spiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,2'-cyclopentane]-1'-carbaldehyde has a molecular weight of 1047.26 g/mol, XLogP of 8.03, 13 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-4'-(2-hydroxypropylamino)-36-methoxy-15,19-dioxo-4'-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)spiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,2'-cyclopentane]-1'-carbaldehyde is sourced from PubChem (CID 162837317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).