2-[(1R,2'R,3'S,4R,5S,6R,7S)-2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[(3R,4E,6E)-3-hydroxy-12-methyl-8-methylidene-1-phenyltrideca-4,6,11-trien-4-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal

C42H59NO5 — CID 163099303

About 2-[(1R,2'R,3'S,4R,5S,6R,7S)-2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[(3R,4E,6E)-3-hydroxy-12-methyl-8-methylidene-1-phenyltrideca-4,6,11-trien-4-yl]-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)-2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[(3R,4E,6E)-3-hydroxy-12-methyl-8-methylidene-1-phenyltrideca-4,6,11-trien-4-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal (PubChem CID 163099303) has the molecular formula C42H59NO5 and a molecular weight of 657.94 g/mol. Its IUPAC name is 2-[(1R,2'R,3'S,4R,5S,6R,7S)-2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[(3R,4E,6E)-3-hydroxy-12-methyl-8-methylidene-1-phenyltrideca-4,6,11-trien-4-yl]-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)-2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[(3R,4E,6E)-3-hydroxy-12-methyl-8-methylidene-1-phenyltrideca-4,6,11-trien-4-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal
• PubChem CID: 163099303
• Molecular Formula: C42H59NO5
• Molecular Weight: 657.94 g/mol
• Exact Mass: 657.44
• IUPAC Name: 2-[(1R,2'R,3'S,4R,5S,6R,7S)-2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[(3R,4E,6E)-3-hydroxy-12-methyl-8-methylidene-1-phenyltrideca-4,6,11-trien-4-yl]-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)CCc1ccccc1)[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)CCC=C(C)C
• InChI: InChI=1S/C42H59NO5/c1-29(2)11-9-12-30(3)13-10-16-35(37(46)20-17-32-14-7-6-8-15-32)36-21-23-42(40(36)47)39-33(22-26-44)18-19-34(38(39)31(4)28-45)27-41(42,48)24-25-43-5/h6-8,10-11,13-16,18-19,28,33-34,36-37,39-40,43-44,46-48H,3,9,12,17,20-27H2,1-2,4-5H3/b13-10+,35-16+,38-31?/t33-,34-,36-,37+,39-,40+,41+,42+/m0/s1
• InChIKey: VAFCTJSFDHSEEW-PUDIKMPZSA-N
• XLogP: 6.58
• TPSA: 110.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.94
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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)-2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[(3R,4E,6E)-3-hydroxy-12-methyl-8-methylidene-1-phenyltrideca-4,6,11-trien-4-yl]-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)-2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[(3R,4E,6E)-3-hydroxy-12-methyl-8-methylidene-1-phenyltrideca-4,6,11-trien-4-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal (CID 163099303) is 2-[(1R,2'R,3'S,4R,5S,6R,7S)-2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[(3R,4E,6E)-3-hydroxy-12-methyl-8-methylidene-1-phenyltrideca-4,6,11-trien-4-yl]-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)-2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[(3R,4E,6E)-3-hydroxy-12-methyl-8-methylidene-1-phenyltrideca-4,6,11-trien-4-yl]-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)-2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[(3R,4E,6E)-3-hydroxy-12-methyl-8-methylidene-1-phenyltrideca-4,6,11-trien-4-yl]-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)CCc1ccccc1)[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)CCC=C(C)C.

What is the InChIKey of 2-[(1R,2'R,3'S,4R,5S,6R,7S)-2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[(3R,4E,6E)-3-hydroxy-12-methyl-8-methylidene-1-phenyltrideca-4,6,11-trien-4-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal?

The InChIKey is VAFCTJSFDHSEEW-PUDIKMPZSA-N. The full InChI is InChI=1S/C42H59NO5/c1-29(2)11-9-12-30(3)13-10-16-35(37(46)20-17-32-14-7-6-8-15-32)36-21-23-42(40(36)47)39-33(22-26-44)18-19-34(38(39)31(4)28-45)27-41(42,48)24-25-43-5/h6-8,10-11,13-16,18-19,28,33-34,36-37,39-40,43-44,46-48H,3,9,12,17,20-27H2,1-2,4-5H3/b13-10+,35-16+,38-31?/t33-,34-,36-,37+,39-,40+,41+,42+/m0/s1.

What are the key properties of 2-[(1R,2'R,3'S,4R,5S,6R,7S)-2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[(3R,4E,6E)-3-hydroxy-12-methyl-8-methylidene-1-phenyltrideca-4,6,11-trien-4-yl]-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)-2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[(3R,4E,6E)-3-hydroxy-12-methyl-8-methylidene-1-phenyltrideca-4,6,11-trien-4-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal has a molecular weight of 657.94 g/mol, XLogP of 6.58, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2'R,3'S,4R,5S,6R,7S)-2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[(3R,4E,6E)-3-hydroxy-12-methyl-8-methylidene-1-phenyltrideca-4,6,11-trien-4-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal is sourced from PubChem (CID 163099303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).