2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(6R,7E,9E,14E)-16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-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

C41H66N2O5 — CID 162824305

About 2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(6R,7E,9E,14E)-16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-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'-[(6R,7E,9E,14E)-16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-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 162824305) has the molecular formula C41H66N2O5 and a molecular weight of 666.99 g/mol. Its IUPAC name is 2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(6R,7E,9E,14E)-16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-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'-[(6R,7E,9E,14E)-16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-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: 162824305
• Molecular Formula: C41H66N2O5
• Molecular Weight: 666.99 g/mol
• Exact Mass: 666.50
• IUPAC Name: 2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(6R,7E,9E,14E)-16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-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(/[C@H](O)CCCCC)[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)CC/C=C(\C)CNCC
• InChI: InChI=1S/C41H66N2O5/c1-7-9-10-17-36(46)34(16-12-14-29(3)13-11-15-30(4)27-43-8-2)35-20-22-41(39(35)47)38-32(21-25-44)18-19-33(37(38)31(5)28-45)26-40(41,48)23-24-42-6/h12,14-16,18-19,28,32-33,35-36,38-39,42-44,46-48H,3,7-11,13,17,20-27H2,1-2,4-6H3/b14-12+,30-15+,34-16+,37-31?/t32-,33-,35-,36+,38-,39+,40+,41+/m0/s1
• InChIKey: DQQRFSUSJZEJHV-BSVBMWPQSA-N
• XLogP: 6.12
• TPSA: 122.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.99
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'-[(6R,7E,9E,14E)-16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-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'-[(6R,7E,9E,14E)-16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-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 162824305) is 2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(6R,7E,9E,14E)-16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-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'-[(6R,7E,9E,14E)-16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-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'-[(6R,7E,9E,14E)-16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-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(/[C@H](O)CCCCC)[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)CC/C=C(\C)CNCC.

What is the InChIKey of 2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(6R,7E,9E,14E)-16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-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 DQQRFSUSJZEJHV-BSVBMWPQSA-N. The full InChI is InChI=1S/C41H66N2O5/c1-7-9-10-17-36(46)34(16-12-14-29(3)13-11-15-30(4)27-43-8-2)35-20-22-41(39(35)47)38-32(21-25-44)18-19-33(37(38)31(5)28-45)26-40(41,48)23-24-42-6/h12,14-16,18-19,28,32-33,35-36,38-39,42-44,46-48H,3,7-11,13,17,20-27H2,1-2,4-6H3/b14-12+,30-15+,34-16+,37-31?/t32-,33-,35-,36+,38-,39+,40+,41+/m0/s1.

What are the key properties of 2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(6R,7E,9E,14E)-16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-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'-[(6R,7E,9E,14E)-16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-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 666.99 g/mol, XLogP of 6.12, 20 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(6R,7E,9E,14E)-16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-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 162824305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).