26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-36-methoxyspiro[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

C51H57NO9 — CID 162839874

About 26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-36-methoxyspiro[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-methoxyspiro[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 162839874) has the molecular formula C51H57NO9 and a molecular weight of 828.01 g/mol. Its IUPAC name is 26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-36-methoxyspiro[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 Name: 26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-36-methoxyspiro[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: 162839874
• Molecular Formula: C51H57NO9
• Molecular Weight: 828.01 g/mol
• Exact Mass: 827.40
• IUPAC Name: 26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-36-methoxyspiro[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
• SMILES: COc1cc2c(cc1O)C1=CC3CC4(CCCC4)C4CC(O)CCC4C3C2CC(=O)CC(CCc2ccc(O)c(OCCO)c2)OC(=O)CC#CCc2c1[nH]c1ccccc21
• InChI: InChI=1S/C51H57NO9/c1-59-46-28-39-38(27-45(46)57)41-23-31-29-51(18-6-7-19-51)42-26-32(54)14-16-37(42)49(31)40(39)25-33(55)24-34(15-12-30-13-17-44(56)47(22-30)60-21-20-53)61-48(58)11-5-3-9-36-35-8-2-4-10-43(35)52-50(36)41/h2,4,8,10,13,17,22-23,27-28,31-32,34,37,40,42,49,52-54,56-57H,6-7,9,11-12,14-16,18-21,24-26,29H2,1H3
• InChIKey: UYVMCQLMXZMDJC-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 158.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.01
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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]-36-methoxyspiro[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-methoxyspiro[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 162839874) is 26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-36-methoxyspiro[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-methoxyspiro[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-methoxyspiro[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(CCCC4)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-methoxyspiro[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 UYVMCQLMXZMDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H57NO9/c1-59-46-28-39-38(27-45(46)57)41-23-31-29-51(18-6-7-19-51)42-26-32(54)14-16-37(42)49(31)40(39)25-33(55)24-34(15-12-30-13-17-44(56)47(22-30)60-21-20-53)61-48(58)11-5-3-9-36-35-8-2-4-10-43(35)52-50(36)41/h2,4,8,10,13,17,22-23,27-28,31-32,34,37,40,42,49,52-54,56-57H,6-7,9,11-12,14-16,18-21,24-26,29H2,1H3.

What are the key properties of 26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-36-methoxyspiro[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-methoxyspiro[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 828.01 g/mol, XLogP of 8.30, 7 rotatable bonds, 5 hydrogen bond donors, and 9 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-methoxyspiro[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 162839874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).