2-[(1R,2'R,3'S,4R,5S,6R,7S)-2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[(2E,4E)-1-hydroxy-6-[(3R,6E,9R)-6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal

C46H67N3O5 — CID 162823911

IUPAC2-[(1R,2'R,3'S,4R,5S,6R,7S)-2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[(2E,4E)-1-hydroxy-6-[(3R,6E,9R)-6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal
SMILESC=C(/C=C/C=C(/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@@H](CCNC)Cc2cccc(c2)C1
InChIInChI=1S/C46H67N3O5/c1-31-12-13-37(25-34-9-7-10-35(24-34)26-40(49-28-31)17-21-47-4)32(2)8-6-11-39(30-52)41-16-19-46(44(41)53)43-36(18-23-50)14-15-38(42(43)33(3)29-51)27-45(46,54)20-22-48-5/h6-12,14-15,24,29,36-38,40-41,43-44,47-50,52-54H,2,13,16-23,25-28,30H2,1,3-5H3/b8-6+,31-12-,39-11-,42-33?/t36-,37+,38-,40-,41-,43-,44+,45+,46+/m0/s1
InChIKeyNZLFICIELOCPBF-ZJJLLWDDSA-N
MW742.06 g/mol
LogP5.15
Rot. Bonds14

About 2-[(1R,2'R,3'S,4R,5S,6R,7S)-2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[(2E,4E)-1-hydroxy-6-[(3R,6E,9R)-6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-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'-[(2E,4E)-1-hydroxy-6-[(3R,6E,9R)-6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal (PubChem CID 162823911) has the molecular formula C46H67N3O5 and a molecular weight of 742.06 g/mol. Its IUPAC name is 2-[(1R,2'R,3'S,4R,5S,6R,7S)-2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[(2E,4E)-1-hydroxy-6-[(3R,6E,9R)-6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal.

Molecular Properties

Compound Name2-[(1R,2'R,3'S,4R,5S,6R,7S)-2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[(2E,4E)-1-hydroxy-6-[(3R,6E,9R)-6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal
PubChem CID162823911
Molecular FormulaC46H67N3O5
Molecular Weight742.06 g/mol
Exact Mass741.51
IUPAC Name2-[(1R,2'R,3'S,4R,5S,6R,7S)-2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[(2E,4E)-1-hydroxy-6-[(3R,6E,9R)-6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal
SMILESC=C(/C=C/C=C(/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@@H](CCNC)Cc2cccc(c2)C1
InChIInChI=1S/C46H67N3O5/c1-31-12-13-37(25-34-9-7-10-35(24-34)26-40(49-28-31)17-21-47-4)32(2)8-6-11-39(30-52)41-16-19-46(44(41)53)43-36(18-23-50)14-15-38(42(43)33(3)29-51)27-45(46,54)20-22-48-5/h6-12,14-15,24,29,36-38,40-41,43-44,47-50,52-54H,2,13,16-23,25-28,30H2,1,3-5H3/b8-6+,31-12-,39-11-,42-33?/t36-,37+,38-,40-,41-,43-,44+,45+,46+/m0/s1
InChIKeyNZLFICIELOCPBF-ZJJLLWDDSA-N
XLogP5.15
TPSA134.08 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.06
LogP ≤ 55.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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'}

Analyze 2-[(1R,2'R,3'S,4R,5S,6R,7S)-2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[(2E,4E)-1-hydroxy-6-[(3R,6E,9R)-6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal with MolForge

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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'-[(2E,4E)-1-hydroxy-6-[(3R,6E,9R)-6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-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'-[(2E,4E)-1-hydroxy-6-[(3R,6E,9R)-6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal (CID 162823911) is 2-[(1R,2'R,3'S,4R,5S,6R,7S)-2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[(2E,4E)-1-hydroxy-6-[(3R,6E,9R)-6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-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'-[(2E,4E)-1-hydroxy-6-[(3R,6E,9R)-6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-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'-[(2E,4E)-1-hydroxy-6-[(3R,6E,9R)-6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-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(/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@@H](CCNC)Cc2cccc(c2)C1.
What is the InChIKey of 2-[(1R,2'R,3'S,4R,5S,6R,7S)-2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[(2E,4E)-1-hydroxy-6-[(3R,6E,9R)-6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal?
The InChIKey is NZLFICIELOCPBF-ZJJLLWDDSA-N. The full InChI is InChI=1S/C46H67N3O5/c1-31-12-13-37(25-34-9-7-10-35(24-34)26-40(49-28-31)17-21-47-4)32(2)8-6-11-39(30-52)41-16-19-46(44(41)53)43-36(18-23-50)14-15-38(42(43)33(3)29-51)27-45(46,54)20-22-48-5/h6-12,14-15,24,29,36-38,40-41,43-44,47-50,52-54H,2,13,16-23,25-28,30H2,1,3-5H3/b8-6+,31-12-,39-11-,42-33?/t36-,37+,38-,40-,41-,43-,44+,45+,46+/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'-[(2E,4E)-1-hydroxy-6-[(3R,6E,9R)-6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-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'-[(2E,4E)-1-hydroxy-6-[(3R,6E,9R)-6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal has a molecular weight of 742.06 g/mol, XLogP of 5.15, 14 rotatable bonds, 7 hydrogen bond donors, and 8 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'-[(2E,4E)-1-hydroxy-6-[(3R,6E,9R)-6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal is sourced from PubChem (CID 162823911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).