2',6-dihydroxy-3'-[1-hydroxy-6-(5-hydroxy-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraen-9-yl)hepta-2,4,6-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde

C44H64N2O6 — CID 162834972

About 2',6-dihydroxy-3'-[1-hydroxy-6-(5-hydroxy-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraen-9-yl)hepta-2,4,6-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde

2',6-dihydroxy-3'-[1-hydroxy-6-(5-hydroxy-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraen-9-yl)hepta-2,4,6-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde (PubChem CID 162834972) has the molecular formula C44H64N2O6 and a molecular weight of 717.00 g/mol. Its IUPAC name is 2',6-dihydroxy-3'-[1-hydroxy-6-(5-hydroxy-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraen-9-yl)hepta-2,4,6-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde.

Molecular Properties

• Compound Name: 2',6-dihydroxy-3'-[1-hydroxy-6-(5-hydroxy-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraen-9-yl)hepta-2,4,6-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde
• PubChem CID: 162834972
• Molecular Formula: C44H64N2O6
• Molecular Weight: 717.00 g/mol
• Exact Mass: 716.48
• IUPAC Name: 2',6-dihydroxy-3'-[1-hydroxy-6-(5-hydroxy-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraen-9-yl)hepta-2,4,6-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde
• SMILES: C=C(C=CC=C(CO)C1CCC2(C(CCCO)C3=C(C=O)CCCC3CC2(O)CCNC)C1O)C1CC=C(C)C(O)NC(C)Cc2cccc(c2)C1
• InChI: InChI=1S/C44H64N2O6/c1-29(34-17-16-30(2)42(51)46-31(3)23-32-10-6-11-33(24-32)25-34)9-5-13-36(27-48)38-18-19-44(41(38)50)39(15-8-22-47)40-35(12-7-14-37(40)28-49)26-43(44,52)20-21-45-4/h5-6,9-11,13,16,24,28,31,34-35,38-39,41-42,45-48,50-52H,1,7-8,12,14-15,17-23,25-27H2,2-4H3
• InChIKey: BUXXJUOCOXGZNO-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 142.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	717.00
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2',6-dihydroxy-3'-[1-hydroxy-6-(5-hydroxy-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraen-9-yl)hepta-2,4,6-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde?

The IUPAC name of 2',6-dihydroxy-3'-[1-hydroxy-6-(5-hydroxy-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraen-9-yl)hepta-2,4,6-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde (CID 162834972) is 2',6-dihydroxy-3'-[1-hydroxy-6-(5-hydroxy-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraen-9-yl)hepta-2,4,6-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde.

What is the SMILES notation for 2',6-dihydroxy-3'-[1-hydroxy-6-(5-hydroxy-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraen-9-yl)hepta-2,4,6-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde?

The canonical SMILES for 2',6-dihydroxy-3'-[1-hydroxy-6-(5-hydroxy-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraen-9-yl)hepta-2,4,6-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde is C=C(C=CC=C(CO)C1CCC2(C(CCCO)C3=C(C=O)CCCC3CC2(O)CCNC)C1O)C1CC=C(C)C(O)NC(C)Cc2cccc(c2)C1.

What is the InChIKey of 2',6-dihydroxy-3'-[1-hydroxy-6-(5-hydroxy-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraen-9-yl)hepta-2,4,6-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde?

The InChIKey is BUXXJUOCOXGZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H64N2O6/c1-29(34-17-16-30(2)42(51)46-31(3)23-32-10-6-11-33(24-32)25-34)9-5-13-36(27-48)38-18-19-44(41(38)50)39(15-8-22-47)40-35(12-7-14-37(40)28-49)26-43(44,52)20-21-45-4/h5-6,9-11,13,16,24,28,31,34-35,38-39,41-42,45-48,50-52H,1,7-8,12,14-15,17-23,25-27H2,2-4H3.

What are the key properties of 2',6-dihydroxy-3'-[1-hydroxy-6-(5-hydroxy-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraen-9-yl)hepta-2,4,6-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde?

2',6-dihydroxy-3'-[1-hydroxy-6-(5-hydroxy-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraen-9-yl)hepta-2,4,6-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde has a molecular weight of 717.00 g/mol, XLogP of 5.25, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2',6-dihydroxy-3'-[1-hydroxy-6-(5-hydroxy-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraen-9-yl)hepta-2,4,6-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde is sourced from PubChem (CID 162834972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).