2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E)-1-[(2R)-2,3-dihydroxypropoxy]-6-[(3R,6E,9S)-3-(2-methoxyethyl)-6-methyl-3-[(1R,2R)-2-(methylaminomethyl)cyclohexyl]spiro[4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraene-10,1'-cyclohexane]-9-yl]hepta-2,4,6-trien-2-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal

C62H95N3O8 — CID 162824493

About 2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E)-1-[(2R)-2,3-dihydroxypropoxy]-6-[(3R,6E,9S)-3-(2-methoxyethyl)-6-methyl-3-[(1R,2R)-2-(methylaminomethyl)cyclohexyl]spiro[4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraene-10,1'-cyclohexane]-9-yl]hepta-2,4,6-trien-2-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal

2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E)-1-[(2R)-2,3-dihydroxypropoxy]-6-[(3R,6E,9S)-3-(2-methoxyethyl)-6-methyl-3-[(1R,2R)-2-(methylaminomethyl)cyclohexyl]spiro[4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraene-10,1'-cyclohexane]-9-yl]hepta-2,4,6-trien-2-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal (PubChem CID 162824493) has the molecular formula C62H95N3O8 and a molecular weight of 1010.45 g/mol. Its IUPAC name is 2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E)-1-[(2R)-2,3-dihydroxypropoxy]-6-[(3R,6E,9S)-3-(2-methoxyethyl)-6-methyl-3-[(1R,2R)-2-(methylaminomethyl)cyclohexyl]spiro[4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraene-10,1'-cyclohexane]-9-yl]hepta-2,4,6-trien-2-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal.

Molecular Properties

• Compound Name: 2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E)-1-[(2R)-2,3-dihydroxypropoxy]-6-[(3R,6E,9S)-3-(2-methoxyethyl)-6-methyl-3-[(1R,2R)-2-(methylaminomethyl)cyclohexyl]spiro[4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraene-10,1'-cyclohexane]-9-yl]hepta-2,4,6-trien-2-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal
• PubChem CID: 162824493
• Molecular Formula: C62H95N3O8
• Molecular Weight: 1010.45 g/mol
• Exact Mass: 1009.71
• IUPAC Name: 2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E)-1-[(2R)-2,3-dihydroxypropoxy]-6-[(3R,6E,9S)-3-(2-methoxyethyl)-6-methyl-3-[(1R,2R)-2-(methylaminomethyl)cyclohexyl]spiro[4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraene-10,1'-cyclohexane]-9-yl]hepta-2,4,6-trien-2-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal
• SMILES: C=C(/C=C/C=C(/COC[C@H](O)CO)[C@@H]1CC[C@]2([C@@H]1O)[C@@H]1C(=C(C)C=O)[C@@H](C=C[C@H]1CCO)C[C@]2(O)CCNC)[C@@H]1C/C=C(/C)CN[C@](CCOC)([C@@H]2CCCC[C@H]2CNC)Cc2cccc(c2)C12CCCCC2
• InChI: InChI=1S/C62H95N3O8/c1-43-20-23-54(59(26-10-7-11-27-59)51-18-13-15-46(34-51)35-60(65-37-43,30-33-72-6)55-19-9-8-16-49(55)38-64-5)44(2)14-12-17-50(41-73-42-52(69)40-68)53-24-28-62(58(53)70)57-47(25-32-66)21-22-48(56(57)45(3)39-67)36-61(62,71)29-31-63-4/h12-15,17-18,20-22,34,39,47-49,52-55,57-58,63-66,68-71H,2,7-11,16,19,23-33,35-38,40-42H2,1,3-6H3/b14-12+,43-20-,50-17-,56-45?/t47-,48-,49-,52+,53-,54-,55+,57-,58+,60-,61+,62+/m0/s1
• InChIKey: GYOWZINNGHPQIJ-OHRBREEPSA-N
• XLogP: 8.01
• TPSA: 172.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1010.45
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

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-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E)-1-[(2R)-2,3-dihydroxypropoxy]-6-[(3R,6E,9S)-3-(2-methoxyethyl)-6-methyl-3-[(1R,2R)-2-(methylaminomethyl)cyclohexyl]spiro[4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraene-10,1'-cyclohexane]-9-yl]hepta-2,4,6-trien-2-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal?

The IUPAC name of 2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E)-1-[(2R)-2,3-dihydroxypropoxy]-6-[(3R,6E,9S)-3-(2-methoxyethyl)-6-methyl-3-[(1R,2R)-2-(methylaminomethyl)cyclohexyl]spiro[4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraene-10,1'-cyclohexane]-9-yl]hepta-2,4,6-trien-2-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal (CID 162824493) is 2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E)-1-[(2R)-2,3-dihydroxypropoxy]-6-[(3R,6E,9S)-3-(2-methoxyethyl)-6-methyl-3-[(1R,2R)-2-(methylaminomethyl)cyclohexyl]spiro[4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraene-10,1'-cyclohexane]-9-yl]hepta-2,4,6-trien-2-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal.

What is the SMILES notation for 2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E)-1-[(2R)-2,3-dihydroxypropoxy]-6-[(3R,6E,9S)-3-(2-methoxyethyl)-6-methyl-3-[(1R,2R)-2-(methylaminomethyl)cyclohexyl]spiro[4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraene-10,1'-cyclohexane]-9-yl]hepta-2,4,6-trien-2-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal?

The canonical SMILES for 2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E)-1-[(2R)-2,3-dihydroxypropoxy]-6-[(3R,6E,9S)-3-(2-methoxyethyl)-6-methyl-3-[(1R,2R)-2-(methylaminomethyl)cyclohexyl]spiro[4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraene-10,1'-cyclohexane]-9-yl]hepta-2,4,6-trien-2-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal is C=C(/C=C/C=C(/COC[C@H](O)CO)[C@@H]1CC[C@]2([C@@H]1O)[C@@H]1C(=C(C)C=O)[C@@H](C=C[C@H]1CCO)C[C@]2(O)CCNC)[C@@H]1C/C=C(/C)CN[C@](CCOC)([C@@H]2CCCC[C@H]2CNC)Cc2cccc(c2)C12CCCCC2.

What is the InChIKey of 2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E)-1-[(2R)-2,3-dihydroxypropoxy]-6-[(3R,6E,9S)-3-(2-methoxyethyl)-6-methyl-3-[(1R,2R)-2-(methylaminomethyl)cyclohexyl]spiro[4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraene-10,1'-cyclohexane]-9-yl]hepta-2,4,6-trien-2-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal?

The InChIKey is GYOWZINNGHPQIJ-OHRBREEPSA-N. The full InChI is InChI=1S/C62H95N3O8/c1-43-20-23-54(59(26-10-7-11-27-59)51-18-13-15-46(34-51)35-60(65-37-43,30-33-72-6)55-19-9-8-16-49(55)38-64-5)44(2)14-12-17-50(41-73-42-52(69)40-68)53-24-28-62(58(53)70)57-47(25-32-66)21-22-48(56(57)45(3)39-67)36-61(62,71)29-31-63-4/h12-15,17-18,20-22,34,39,47-49,52-55,57-58,63-66,68-71H,2,7-11,16,19,23-33,35-38,40-42H2,1,3-6H3/b14-12+,43-20-,50-17-,56-45?/t47-,48-,49-,52+,53-,54-,55+,57-,58+,60-,61+,62+/m0/s1.

What are the key properties of 2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E)-1-[(2R)-2,3-dihydroxypropoxy]-6-[(3R,6E,9S)-3-(2-methoxyethyl)-6-methyl-3-[(1R,2R)-2-(methylaminomethyl)cyclohexyl]spiro[4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraene-10,1'-cyclohexane]-9-yl]hepta-2,4,6-trien-2-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal?

2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E)-1-[(2R)-2,3-dihydroxypropoxy]-6-[(3R,6E,9S)-3-(2-methoxyethyl)-6-methyl-3-[(1R,2R)-2-(methylaminomethyl)cyclohexyl]spiro[4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraene-10,1'-cyclohexane]-9-yl]hepta-2,4,6-trien-2-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal has a molecular weight of 1010.45 g/mol, XLogP of 8.01, 21 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E)-1-[(2R)-2,3-dihydroxypropoxy]-6-[(3R,6E,9S)-3-(2-methoxyethyl)-6-methyl-3-[(1R,2R)-2-(methylaminomethyl)cyclohexyl]spiro[4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraene-10,1'-cyclohexane]-9-yl]hepta-2,4,6-trien-2-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal is sourced from PubChem (CID 162824493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).