2-[3-[6-(3-cyclopentyl-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl)-1-hydroxyhepta-2,4,6-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal

C46H68N2O5 — CID 162875876

About 2-[3-[6-(3-cyclopentyl-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl)-1-hydroxyhepta-2,4,6-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal

2-[3-[6-(3-cyclopentyl-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl)-1-hydroxyhepta-2,4,6-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal (PubChem CID 162875876) has the molecular formula C46H68N2O5 and a molecular weight of 729.06 g/mol. Its IUPAC name is 2-[3-[6-(3-cyclopentyl-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl)-1-hydroxyhepta-2,4,6-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal.

Molecular Properties

• Compound Name: 2-[3-[6-(3-cyclopentyl-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl)-1-hydroxyhepta-2,4,6-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal
• PubChem CID: 162875876
• Molecular Formula: C46H68N2O5
• Molecular Weight: 729.06 g/mol
• Exact Mass: 728.51
• IUPAC Name: 2-[3-[6-(3-cyclopentyl-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl)-1-hydroxyhepta-2,4,6-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal
• SMILES: C=C(C=CC=C(CO)C1CCC2(C(CCCO)C(=C(C)C=O)CCC2(O)CCNC)C1O)C1CC=C(C)CNC(C2CCCC2)Cc2cccc(c2)C1
• InChI: InChI=1S/C46H68N2O5/c1-32-17-18-38(27-35-11-8-12-36(26-35)28-43(48-29-32)37-13-5-6-14-37)33(2)10-7-15-39(31-51)41-20-22-46(44(41)52)42(16-9-25-49)40(34(3)30-50)19-21-45(46,53)23-24-47-4/h7-8,10-12,15,17,26,30,37-38,41-44,47-49,51-53H,2,5-6,9,13-14,16,18-25,27-29,31H2,1,3-4H3
• InChIKey: ABNPPIOWWRSWNX-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 122.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.06
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(3-cyclopentyl-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl)-1-hydroxyhepta-2,4,6-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal?

The IUPAC name of 2-[3-[6-(3-cyclopentyl-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl)-1-hydroxyhepta-2,4,6-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal (CID 162875876) is 2-[3-[6-(3-cyclopentyl-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl)-1-hydroxyhepta-2,4,6-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal.

What is the SMILES notation for 2-[3-[6-(3-cyclopentyl-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl)-1-hydroxyhepta-2,4,6-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal?

The canonical SMILES for 2-[3-[6-(3-cyclopentyl-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl)-1-hydroxyhepta-2,4,6-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal is C=C(C=CC=C(CO)C1CCC2(C(CCCO)C(=C(C)C=O)CCC2(O)CCNC)C1O)C1CC=C(C)CNC(C2CCCC2)Cc2cccc(c2)C1.

What is the InChIKey of 2-[3-[6-(3-cyclopentyl-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl)-1-hydroxyhepta-2,4,6-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal?

The InChIKey is ABNPPIOWWRSWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H68N2O5/c1-32-17-18-38(27-35-11-8-12-36(26-35)28-43(48-29-32)37-13-5-6-14-37)33(2)10-7-15-39(31-51)41-20-22-46(44(41)52)42(16-9-25-49)40(34(3)30-50)19-21-45(46,53)23-24-47-4/h7-8,10-12,15,17,26,30,37-38,41-44,47-49,51-53H,2,5-6,9,13-14,16,18-25,27-29,31H2,1,3-4H3.

What are the key properties of 2-[3-[6-(3-cyclopentyl-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl)-1-hydroxyhepta-2,4,6-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal?

2-[3-[6-(3-cyclopentyl-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl)-1-hydroxyhepta-2,4,6-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal has a molecular weight of 729.06 g/mol, XLogP of 6.71, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-(3-cyclopentyl-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl)-1-hydroxyhepta-2,4,6-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal is sourced from PubChem (CID 162875876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).