2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E)-6-[(3S,6E,9R)-3-cyclopentyl-3-(2-methoxyethyl)-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

C51H74N2O6 — CID 162824994

IUPAC2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E)-6-[(3S,6E,9R)-3-cyclopentyl-3-(2-methoxyethyl)-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@@](CCOC)(C2CCCC2)Cc2cccc(c2)C1
InChIInChI=1S/C51H74N2O6/c1-35-16-17-41(29-38-11-9-12-39(28-38)30-49(53-32-35,24-27-59-5)44-14-6-7-15-44)36(2)10-8-13-43(34-56)45-20-22-51(48(45)57)47-40(21-26-54)18-19-42(46(47)37(3)33-55)31-50(51,58)23-25-52-4/h8-13,16,18-19,28,33,40-42,44-45,47-48,52-54,56-58H,2,6-7,14-15,17,20-27,29-32,34H2,1,3-5H3/b10-8+,35-16-,43-13-,46-37?/t40-,41+,42-,45-,47-,48+,49+,50+,51+/m0/s1
InChIKeyMAJUCGJMABFGIR-OFBBVHSNSA-N
MW811.16 g/mol
LogP7.14
Rot. Bonds15

About 2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E)-6-[(3S,6E,9R)-3-cyclopentyl-3-(2-methoxyethyl)-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-[(3S,6E,9R)-3-cyclopentyl-3-(2-methoxyethyl)-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 162824994) has the molecular formula C51H74N2O6 and a molecular weight of 811.16 g/mol. Its IUPAC name is 2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E)-6-[(3S,6E,9R)-3-cyclopentyl-3-(2-methoxyethyl)-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-[(3S,6E,9R)-3-cyclopentyl-3-(2-methoxyethyl)-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 CID162824994
Molecular FormulaC51H74N2O6
Molecular Weight811.16 g/mol
Exact Mass810.55
IUPAC Name2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E)-6-[(3S,6E,9R)-3-cyclopentyl-3-(2-methoxyethyl)-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@@](CCOC)(C2CCCC2)Cc2cccc(c2)C1
InChIInChI=1S/C51H74N2O6/c1-35-16-17-41(29-38-11-9-12-39(28-38)30-49(53-32-35,24-27-59-5)44-14-6-7-15-44)36(2)10-8-13-43(34-56)45-20-22-51(48(45)57)47-40(21-26-54)18-19-42(46(47)37(3)33-55)31-50(51,58)23-25-52-4/h8-13,16,18-19,28,33,40-42,44-45,47-48,52-54,56-58H,2,6-7,14-15,17,20-27,29-32,34H2,1,3-5H3/b10-8+,35-16-,43-13-,46-37?/t40-,41+,42-,45-,47-,48+,49+,50+,51+/m0/s1
InChIKeyMAJUCGJMABFGIR-OFBBVHSNSA-N
XLogP7.14
TPSA131.28 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.16
LogP ≤ 57.14
H-Bond Donors ≤ 56
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)-3'-[(2E,4E)-6-[(3S,6E,9R)-3-cyclopentyl-3-(2-methoxyethyl)-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-[(3S,6E,9R)-3-cyclopentyl-3-(2-methoxyethyl)-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-[(3S,6E,9R)-3-cyclopentyl-3-(2-methoxyethyl)-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 162824994) is 2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E)-6-[(3S,6E,9R)-3-cyclopentyl-3-(2-methoxyethyl)-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-[(3S,6E,9R)-3-cyclopentyl-3-(2-methoxyethyl)-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-[(3S,6E,9R)-3-cyclopentyl-3-(2-methoxyethyl)-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@@](CCOC)(C2CCCC2)Cc2cccc(c2)C1.
What is the InChIKey of 2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E)-6-[(3S,6E,9R)-3-cyclopentyl-3-(2-methoxyethyl)-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 MAJUCGJMABFGIR-OFBBVHSNSA-N. The full InChI is InChI=1S/C51H74N2O6/c1-35-16-17-41(29-38-11-9-12-39(28-38)30-49(53-32-35,24-27-59-5)44-14-6-7-15-44)36(2)10-8-13-43(34-56)45-20-22-51(48(45)57)47-40(21-26-54)18-19-42(46(47)37(3)33-55)31-50(51,58)23-25-52-4/h8-13,16,18-19,28,33,40-42,44-45,47-48,52-54,56-58H,2,6-7,14-15,17,20-27,29-32,34H2,1,3-5H3/b10-8+,35-16-,43-13-,46-37?/t40-,41+,42-,45-,47-,48+,49+,50+,51+/m0/s1.
What are the key properties of 2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E)-6-[(3S,6E,9R)-3-cyclopentyl-3-(2-methoxyethyl)-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-[(3S,6E,9R)-3-cyclopentyl-3-(2-methoxyethyl)-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 811.16 g/mol, XLogP of 7.14, 15 rotatable bonds, 6 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)-3'-[(2E,4E)-6-[(3S,6E,9R)-3-cyclopentyl-3-(2-methoxyethyl)-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 162824994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).