2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E)-6-[(3R,5S,6E,9R)-3-cyclopentyl-5-hydroxy-3-(2-methoxyethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-[(2R)-2,3-dihydroxypropoxy]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

C54H80N2O9 — CID 162947262

About 2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E)-6-[(3R,5S,6E,9R)-3-cyclopentyl-5-hydroxy-3-(2-methoxyethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-[(2R)-2,3-dihydroxypropoxy]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)-6-[(3R,5S,6E,9R)-3-cyclopentyl-5-hydroxy-3-(2-methoxyethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-[(2R)-2,3-dihydroxypropoxy]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 162947262) has the molecular formula C54H80N2O9 and a molecular weight of 901.24 g/mol. Its IUPAC name is 2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E)-6-[(3R,5S,6E,9R)-3-cyclopentyl-5-hydroxy-3-(2-methoxyethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-[(2R)-2,3-dihydroxypropoxy]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)-6-[(3R,5S,6E,9R)-3-cyclopentyl-5-hydroxy-3-(2-methoxyethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-[(2R)-2,3-dihydroxypropoxy]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: 162947262
• Molecular Formula: C54H80N2O9
• Molecular Weight: 901.24 g/mol
• Exact Mass: 900.59
• IUPAC Name: 2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E)-6-[(3R,5S,6E,9R)-3-cyclopentyl-5-hydroxy-3-(2-methoxyethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-[(2R)-2,3-dihydroxypropoxy]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)[C@H](O)N[C@](CCOC)(C2CCCC2)Cc2cccc(c2)C1
• InChI: InChI=1S/C54H80N2O9/c1-36(42-17-16-37(2)51(62)56-52(24-27-64-5,45-14-6-7-15-45)30-40-12-9-11-39(28-40)29-42)10-8-13-44(34-65-35-46(60)33-59)47-20-22-54(50(47)61)49-41(21-26-57)18-19-43(48(49)38(3)32-58)31-53(54,63)23-25-55-4/h8-13,16,18-19,28,32,41-43,45-47,49-51,55-57,59-63H,1,6-7,14-15,17,20-27,29-31,33-35H2,2-5H3/b10-8+,37-16-,44-13-,48-38?/t41-,42+,43-,46+,47-,49-,50+,51-,52-,53+,54+/m0/s1
• InChIKey: IIXNSKYSPHYGGM-XYCDNMMSSA-N
• XLogP: 5.84
• TPSA: 180.97 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	901.24
LogP ≤ 5	5.84
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)-6-[(3R,5S,6E,9R)-3-cyclopentyl-5-hydroxy-3-(2-methoxyethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-[(2R)-2,3-dihydroxypropoxy]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)-6-[(3R,5S,6E,9R)-3-cyclopentyl-5-hydroxy-3-(2-methoxyethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-[(2R)-2,3-dihydroxypropoxy]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 162947262) is 2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E)-6-[(3R,5S,6E,9R)-3-cyclopentyl-5-hydroxy-3-(2-methoxyethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-[(2R)-2,3-dihydroxypropoxy]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)-6-[(3R,5S,6E,9R)-3-cyclopentyl-5-hydroxy-3-(2-methoxyethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-[(2R)-2,3-dihydroxypropoxy]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)-6-[(3R,5S,6E,9R)-3-cyclopentyl-5-hydroxy-3-(2-methoxyethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-[(2R)-2,3-dihydroxypropoxy]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)[C@H](O)N[C@](CCOC)(C2CCCC2)Cc2cccc(c2)C1.

What is the InChIKey of 2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E)-6-[(3R,5S,6E,9R)-3-cyclopentyl-5-hydroxy-3-(2-methoxyethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-[(2R)-2,3-dihydroxypropoxy]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 IIXNSKYSPHYGGM-XYCDNMMSSA-N. The full InChI is InChI=1S/C54H80N2O9/c1-36(42-17-16-37(2)51(62)56-52(24-27-64-5,45-14-6-7-15-45)30-40-12-9-11-39(28-40)29-42)10-8-13-44(34-65-35-46(60)33-59)47-20-22-54(50(47)61)49-41(21-26-57)18-19-43(48(49)38(3)32-58)31-53(54,63)23-25-55-4/h8-13,16,18-19,28,32,41-43,45-47,49-51,55-57,59-63H,1,6-7,14-15,17,20-27,29-31,33-35H2,2-5H3/b10-8+,37-16-,44-13-,48-38?/t41-,42+,43-,46+,47-,49-,50+,51-,52-,53+,54+/m0/s1.

What are the key properties of 2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E)-6-[(3R,5S,6E,9R)-3-cyclopentyl-5-hydroxy-3-(2-methoxyethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-[(2R)-2,3-dihydroxypropoxy]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)-6-[(3R,5S,6E,9R)-3-cyclopentyl-5-hydroxy-3-(2-methoxyethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-[(2R)-2,3-dihydroxypropoxy]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 901.24 g/mol, XLogP of 5.84, 19 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)-6-[(3R,5S,6E,9R)-3-cyclopentyl-5-hydroxy-3-(2-methoxyethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-[(2R)-2,3-dihydroxypropoxy]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 162947262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).