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

C48H68N2O5 — CID 162838392

IUPAC2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E)-6-[(3R,6E,9S)-3-cyclopentyl-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-hydroxyhepta-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
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](C2CCCC2)Cc2cccc(c2)C1
InChIInChI=1S/C48H68N2O5/c1-32-15-16-39(26-35-10-8-11-36(25-35)27-43(50-29-32)37-12-5-6-13-37)33(2)9-7-14-41(31-53)42-19-21-48(46(42)54)45-38(20-24-51)17-18-40(44(45)34(3)30-52)28-47(48,55)22-23-49-4/h7-11,14-15,17-18,25,30,37-40,42-43,45-46,49-51,53-55H,2,5-6,12-13,16,19-24,26-29,31H2,1,3-4H3/b9-7+,32-15-,41-14-,44-34?/t38-,39-,40-,42-,43+,45-,46+,47+,48+/m0/s1
InChIKeyGQYRGOQYDXHIHE-ZNLSFZNISA-N
MW753.08 g/mol
LogP6.74
Rot. Bonds12

About 2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E)-6-[(3R,6E,9S)-3-cyclopentyl-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-hydroxyhepta-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,6E,9S)-3-cyclopentyl-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-hydroxyhepta-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 162838392) has the molecular formula C48H68N2O5 and a molecular weight of 753.08 g/mol. Its IUPAC name is 2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E)-6-[(3R,6E,9S)-3-cyclopentyl-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-hydroxyhepta-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 Name2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E)-6-[(3R,6E,9S)-3-cyclopentyl-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-hydroxyhepta-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 CID162838392
Molecular FormulaC48H68N2O5
Molecular Weight753.08 g/mol
Exact Mass752.51
IUPAC Name2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E)-6-[(3R,6E,9S)-3-cyclopentyl-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-hydroxyhepta-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
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](C2CCCC2)Cc2cccc(c2)C1
InChIInChI=1S/C48H68N2O5/c1-32-15-16-39(26-35-10-8-11-36(25-35)27-43(50-29-32)37-12-5-6-13-37)33(2)9-7-14-41(31-53)42-19-21-48(46(42)54)45-38(20-24-51)17-18-40(44(45)34(3)30-52)28-47(48,55)22-23-49-4/h7-11,14-15,17-18,25,30,37-40,42-43,45-46,49-51,53-55H,2,5-6,12-13,16,19-24,26-29,31H2,1,3-4H3/b9-7+,32-15-,41-14-,44-34?/t38-,39-,40-,42-,43+,45-,46+,47+,48+/m0/s1
InChIKeyGQYRGOQYDXHIHE-ZNLSFZNISA-N
XLogP6.74
TPSA122.05 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.08
LogP ≤ 56.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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)-3'-[(2E,4E)-6-[(3R,6E,9S)-3-cyclopentyl-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-hydroxyhepta-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 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)-3'-[(2E,4E)-6-[(3R,6E,9S)-3-cyclopentyl-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-hydroxyhepta-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,6E,9S)-3-cyclopentyl-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-hydroxyhepta-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 162838392) is 2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E)-6-[(3R,6E,9S)-3-cyclopentyl-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-hydroxyhepta-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,6E,9S)-3-cyclopentyl-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-hydroxyhepta-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,6E,9S)-3-cyclopentyl-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-hydroxyhepta-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(/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](C2CCCC2)Cc2cccc(c2)C1.
What is the InChIKey of 2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E)-6-[(3R,6E,9S)-3-cyclopentyl-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-hydroxyhepta-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 GQYRGOQYDXHIHE-ZNLSFZNISA-N. The full InChI is InChI=1S/C48H68N2O5/c1-32-15-16-39(26-35-10-8-11-36(25-35)27-43(50-29-32)37-12-5-6-13-37)33(2)9-7-14-41(31-53)42-19-21-48(46(42)54)45-38(20-24-51)17-18-40(44(45)34(3)30-52)28-47(48,55)22-23-49-4/h7-11,14-15,17-18,25,30,37-40,42-43,45-46,49-51,53-55H,2,5-6,12-13,16,19-24,26-29,31H2,1,3-4H3/b9-7+,32-15-,41-14-,44-34?/t38-,39-,40-,42-,43+,45-,46+,47+,48+/m0/s1.
What are the key properties of 2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E)-6-[(3R,6E,9S)-3-cyclopentyl-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-hydroxyhepta-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,6E,9S)-3-cyclopentyl-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-hydroxyhepta-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 753.08 g/mol, XLogP of 6.74, 12 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'-[(2E,4E)-6-[(3R,6E,9S)-3-cyclopentyl-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-hydroxyhepta-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 162838392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).