26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-36-methoxy-3'-(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-29,1'-cyclopentane]-15,19-dione

C58H63N3O9 — CID 162941839

IUPAC26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-36-methoxy-3'-(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-29,1'-cyclopentane]-15,19-dione
SMILESCOc1cc2c(cc1O)C1=CC3CC4(CCC(Cn5ccc6[nH]ccc65)C4)C4CC(O)CCC4C3C2CC(=O)CC(CCc2ccc(O)c(OCCO)c2)OC(=O)CC#CCc2c1[nH]c1ccccc21
InChIInChI=1S/C58H63N3O9/c1-68-53-30-44-43(29-52(53)66)46-25-36-32-58(19-16-35(31-58)33-61-21-18-49-50(61)17-20-59-49)47-28-37(63)12-14-42(47)56(36)45(44)27-38(64)26-39(13-10-34-11-15-51(65)54(24-34)69-23-22-62)70-55(67)9-5-3-7-41-40-6-2-4-8-48(40)60-57(41)46/h2,4,6,8,11,15,17-18,20-21,24-25,29-30,35-37,39,42,45,47,56,59-60,62-63,65-66H,7,9-10,12-14,16,19,22-23,26-28,31-33H2,1H3
InChIKeyGDOJDJJOSBIYKU-UHFFFAOYSA-N
MW946.15 g/mol
LogP9.51
Rot. Bonds9

About 26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-36-methoxy-3'-(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-29,1'-cyclopentane]-15,19-dione

26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-36-methoxy-3'-(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-29,1'-cyclopentane]-15,19-dione (PubChem CID 162941839) has the molecular formula C58H63N3O9 and a molecular weight of 946.15 g/mol. Its IUPAC name is 26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-36-methoxy-3'-(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-29,1'-cyclopentane]-15,19-dione.

Molecular Properties

Compound Name26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-36-methoxy-3'-(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-29,1'-cyclopentane]-15,19-dione
PubChem CID162941839
Molecular FormulaC58H63N3O9
Molecular Weight946.15 g/mol
Exact Mass945.46
IUPAC Name26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-36-methoxy-3'-(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-29,1'-cyclopentane]-15,19-dione
SMILESCOc1cc2c(cc1O)C1=CC3CC4(CCC(Cn5ccc6[nH]ccc65)C4)C4CC(O)CCC4C3C2CC(=O)CC(CCc2ccc(O)c(OCCO)c2)OC(=O)CC#CCc2c1[nH]c1ccccc21
InChIInChI=1S/C58H63N3O9/c1-68-53-30-44-43(29-52(53)66)46-25-36-32-58(19-16-35(31-58)33-61-21-18-49-50(61)17-20-59-49)47-28-37(63)12-14-42(47)56(36)45(44)27-38(64)26-39(13-10-34-11-15-51(65)54(24-34)69-23-22-62)70-55(67)9-5-3-7-41-40-6-2-4-8-48(40)60-57(41)46/h2,4,6,8,11,15,17-18,20-21,24-25,29-30,35-37,39,42,45,47,56,59-60,62-63,65-66H,7,9-10,12-14,16,19,22-23,26-28,31-33H2,1H3
InChIKeyGDOJDJJOSBIYKU-UHFFFAOYSA-N
XLogP9.51
TPSA179.26 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500946.15
LogP ≤ 59.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-36-methoxy-3'-(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-29,1'-cyclopentane]-15,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-36-methoxy-3'-(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-29,1'-cyclopentane]-15,19-dione?
The IUPAC name of 26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-36-methoxy-3'-(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-29,1'-cyclopentane]-15,19-dione (CID 162941839) is 26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-36-methoxy-3'-(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-29,1'-cyclopentane]-15,19-dione.
What is the SMILES notation for 26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-36-methoxy-3'-(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-29,1'-cyclopentane]-15,19-dione?
The canonical SMILES for 26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-36-methoxy-3'-(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-29,1'-cyclopentane]-15,19-dione is COc1cc2c(cc1O)C1=CC3CC4(CCC(Cn5ccc6[nH]ccc65)C4)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]-36-methoxy-3'-(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-29,1'-cyclopentane]-15,19-dione?
The InChIKey is GDOJDJJOSBIYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H63N3O9/c1-68-53-30-44-43(29-52(53)66)46-25-36-32-58(19-16-35(31-58)33-61-21-18-49-50(61)17-20-59-49)47-28-37(63)12-14-42(47)56(36)45(44)27-38(64)26-39(13-10-34-11-15-51(65)54(24-34)69-23-22-62)70-55(67)9-5-3-7-41-40-6-2-4-8-48(40)60-57(41)46/h2,4,6,8,11,15,17-18,20-21,24-25,29-30,35-37,39,42,45,47,56,59-60,62-63,65-66H,7,9-10,12-14,16,19,22-23,26-28,31-33H2,1H3.
What are the key properties of 26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-36-methoxy-3'-(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-29,1'-cyclopentane]-15,19-dione?
26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-36-methoxy-3'-(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-29,1'-cyclopentane]-15,19-dione has a molecular weight of 946.15 g/mol, XLogP of 9.51, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-36-methoxy-3'-(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-29,1'-cyclopentane]-15,19-dione is sourced from PubChem (CID 162941839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).