26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-4'-[[5-(3-hydroxyphenyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-5'-(3-hydroxypropyl)-4'-(2-hydroxypropylamino)-36-methoxy-15,19-dioxospiro[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

C71H80N4O13 — CID 162830338

About 26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-4'-[[5-(3-hydroxyphenyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-5'-(3-hydroxypropyl)-4'-(2-hydroxypropylamino)-36-methoxy-15,19-dioxospiro[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'-[[5-(3-hydroxyphenyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-5'-(3-hydroxypropyl)-4'-(2-hydroxypropylamino)-36-methoxy-15,19-dioxospiro[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 162830338) has the molecular formula C71H80N4O13 and a molecular weight of 1197.44 g/mol. Its IUPAC name is 26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-4'-[[5-(3-hydroxyphenyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-5'-(3-hydroxypropyl)-4'-(2-hydroxypropylamino)-36-methoxy-15,19-dioxospiro[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'-[[5-(3-hydroxyphenyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-5'-(3-hydroxypropyl)-4'-(2-hydroxypropylamino)-36-methoxy-15,19-dioxospiro[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: 162830338
• Molecular Formula: C71H80N4O13
• Molecular Weight: 1197.44 g/mol
• Exact Mass: 1196.57
• IUPAC Name: 26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-4'-[[5-(3-hydroxyphenyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-5'-(3-hydroxypropyl)-4'-(2-hydroxypropylamino)-36-methoxy-15,19-dioxospiro[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(Cn5c(-c6cccc(O)c6)cc6[nH]ccc65)(NCC(C)O)C(CCCO)C4C=O)C4CC(O)CCC4C3C2CC(=O)CC(CCc2ccc(O)c(OCCO)c2)OC(=O)CC#CCc2c1[nH]c1ccccc21
• InChI: InChI=1S/C71H80N4O13/c1-41(79)37-73-71(40-75-61-22-23-72-60(61)35-62(75)43-9-7-10-45(80)28-43)39-70(58(38-78)56(71)13-8-24-76)36-44-29-55-52-33-64(84)65(86-2)34-53(52)54(68(44)51-20-18-46(81)32-57(51)70)31-47(82)30-48(19-16-42-17-21-63(83)66(27-42)87-26-25-77)88-67(85)15-6-4-12-50-49-11-3-5-14-59(49)74-69(50)55/h3,5,7,9-11,14,17,21-23,27-29,33-35,38,41,44,46,48,51,54,56-58,68,72-74,76-77,79-81,83-84H,8,12-13,15-16,18-20,24-26,30-32,36-37,39-40H2,1-2H3
• InChIKey: DMAMIUJGWQKCJX-UHFFFAOYSA-N
• XLogP: 9.40
• TPSA: 269.05 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1197.44
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

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'-[[5-(3-hydroxyphenyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-5'-(3-hydroxypropyl)-4'-(2-hydroxypropylamino)-36-methoxy-15,19-dioxospiro[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'-[[5-(3-hydroxyphenyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-5'-(3-hydroxypropyl)-4'-(2-hydroxypropylamino)-36-methoxy-15,19-dioxospiro[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 162830338) is 26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-4'-[[5-(3-hydroxyphenyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-5'-(3-hydroxypropyl)-4'-(2-hydroxypropylamino)-36-methoxy-15,19-dioxospiro[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'-[[5-(3-hydroxyphenyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-5'-(3-hydroxypropyl)-4'-(2-hydroxypropylamino)-36-methoxy-15,19-dioxospiro[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'-[[5-(3-hydroxyphenyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-5'-(3-hydroxypropyl)-4'-(2-hydroxypropylamino)-36-methoxy-15,19-dioxospiro[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(Cn5c(-c6cccc(O)c6)cc6[nH]ccc65)(NCC(C)O)C(CCCO)C4C=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'-[[5-(3-hydroxyphenyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-5'-(3-hydroxypropyl)-4'-(2-hydroxypropylamino)-36-methoxy-15,19-dioxospiro[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 DMAMIUJGWQKCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H80N4O13/c1-41(79)37-73-71(40-75-61-22-23-72-60(61)35-62(75)43-9-7-10-45(80)28-43)39-70(58(38-78)56(71)13-8-24-76)36-44-29-55-52-33-64(84)65(86-2)34-53(52)54(68(44)51-20-18-46(81)32-57(51)70)31-47(82)30-48(19-16-42-17-21-63(83)66(27-42)87-26-25-77)88-67(85)15-6-4-12-50-49-11-3-5-14-59(49)74-69(50)55/h3,5,7,9-11,14,17,21-23,27-29,33-35,38,41,44,46,48,51,54,56-58,68,72-74,76-77,79-81,83-84H,8,12-13,15-16,18-20,24-26,30-32,36-37,39-40H2,1-2H3.

What are the key properties of 26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-4'-[[5-(3-hydroxyphenyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-5'-(3-hydroxypropyl)-4'-(2-hydroxypropylamino)-36-methoxy-15,19-dioxospiro[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'-[[5-(3-hydroxyphenyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-5'-(3-hydroxypropyl)-4'-(2-hydroxypropylamino)-36-methoxy-15,19-dioxospiro[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 1197.44 g/mol, XLogP of 9.40, 17 rotatable bonds, 10 hydrogen bond donors, and 15 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'-[[5-(3-hydroxyphenyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-5'-(3-hydroxypropyl)-4'-(2-hydroxypropylamino)-36-methoxy-15,19-dioxospiro[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 162830338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).