(4S,12E)-16-[2-hydroxy-3-[(1R,9R)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propoxy]-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione chloride

C33H43ClN2O7 — CID 44658811

IUPAC(4S,12E)-16-[2-hydroxy-3-[(1R,9R)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propoxy]-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione chloride
SMILESCOc1cc(OCC(O)C[NH+]2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc2c1C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/2.[Cl-]
InChIInChI=1S/C33H42N2O7.ClH/c1-22-8-6-11-26(36)10-5-3-4-9-24-15-28(16-30(40-2)32(24)33(39)42-22)41-21-27(37)20-34-17-23-14-25(19-34)29-12-7-13-31(38)35(29)18-23;/h4,7,9,12-13,15-16,22-23,25,27,37H,3,5-6,8,10-11,14,17-21H2,1-2H3;1H/b9-4+;/t22-,23-,25+,27?;/m0./s1
InChIKeyXJVSPWSZCDFBRY-CZEAQDFGSA-N
MW615.17 g/mol
LogP-0.22
Rot. Bonds6

About (4S,12E)-16-[2-hydroxy-3-[(1R,9R)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propoxy]-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione chloride

(4S,12E)-16-[2-hydroxy-3-[(1R,9R)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propoxy]-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione chloride (PubChem CID 44658811) has the molecular formula C33H43ClN2O7 and a molecular weight of 615.17 g/mol. Its IUPAC name is (4S,12E)-16-[2-hydroxy-3-[(1R,9R)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propoxy]-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione chloride.

Molecular Properties

Compound Name(4S,12E)-16-[2-hydroxy-3-[(1R,9R)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propoxy]-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione chloride
PubChem CID44658811
Molecular FormulaC33H43ClN2O7
Molecular Weight615.17 g/mol
Exact Mass614.28
IUPAC Name(4S,12E)-16-[2-hydroxy-3-[(1R,9R)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propoxy]-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione chloride
SMILESCOc1cc(OCC(O)C[NH+]2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc2c1C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/2.[Cl-]
InChIInChI=1S/C33H42N2O7.ClH/c1-22-8-6-11-26(36)10-5-3-4-9-24-15-28(16-30(40-2)32(24)33(39)42-22)41-21-27(37)20-34-17-23-14-25(19-34)29-12-7-13-31(38)35(29)18-23;/h4,7,9,12-13,15-16,22-23,25,27,37H,3,5-6,8,10-11,14,17-21H2,1-2H3;1H/b9-4+;/t22-,23-,25+,27?;/m0./s1
InChIKeyXJVSPWSZCDFBRY-CZEAQDFGSA-N
XLogP-0.22
TPSA108.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.17
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4S,12E)-16-[2-hydroxy-3-[(1R,9R)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propoxy]-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione chloride with MolForge

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Related Compounds

16-[3-(dimethylamino)-2-hydroxypropoxy]-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 4836551
(1R,9S)-11-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 135640896
(1S,9S)-11-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 154809083
(4S,12Z)-16,18-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 91735260
[2-hydroxy-3-[(16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-18-yl)oxy]propyl]-propan-2-ylazanium
CID 4979194
(1S,9R)-11-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 135640886
16-hydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 3703541
(1R,9S)-11-(3-amino-2-hydroxypropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one chloride
CID 44655046
(4R)-4-methyl-16,18-bis(phenylmethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 54490707
3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(4-methoxyphenyl)-N-[(2S)-1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-phenylpropan-2-yl]propanamide
CID 171157961
3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-N-[3-methyl-1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pentan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 163063294
3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(4-methoxyphenyl)-N-[3-methyl-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentan-2-yl]propanamide
CID 171140139

Frequently Asked Questions

What is the IUPAC name of (4S,12E)-16-[2-hydroxy-3-[(1R,9R)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propoxy]-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione chloride?
The IUPAC name of (4S,12E)-16-[2-hydroxy-3-[(1R,9R)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propoxy]-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione chloride (CID 44658811) is (4S,12E)-16-[2-hydroxy-3-[(1R,9R)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propoxy]-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione chloride.
What is the SMILES notation for (4S,12E)-16-[2-hydroxy-3-[(1R,9R)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propoxy]-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione chloride?
The canonical SMILES for (4S,12E)-16-[2-hydroxy-3-[(1R,9R)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propoxy]-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione chloride is COc1cc(OCC(O)C[NH+]2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc2c1C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/2.[Cl-].
What is the InChIKey of (4S,12E)-16-[2-hydroxy-3-[(1R,9R)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propoxy]-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione chloride?
The InChIKey is XJVSPWSZCDFBRY-CZEAQDFGSA-N. The full InChI is InChI=1S/C33H42N2O7.ClH/c1-22-8-6-11-26(36)10-5-3-4-9-24-15-28(16-30(40-2)32(24)33(39)42-22)41-21-27(37)20-34-17-23-14-25(19-34)29-12-7-13-31(38)35(29)18-23;/h4,7,9,12-13,15-16,22-23,25,27,37H,3,5-6,8,10-11,14,17-21H2,1-2H3;1H/b9-4+;/t22-,23-,25+,27?;/m0./s1.
What are the key properties of (4S,12E)-16-[2-hydroxy-3-[(1R,9R)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propoxy]-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione chloride?
(4S,12E)-16-[2-hydroxy-3-[(1R,9R)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propoxy]-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione chloride has a molecular weight of 615.17 g/mol, XLogP of -0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12E)-16-[2-hydroxy-3-[(1R,9R)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propoxy]-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione chloride is sourced from PubChem (CID 44658811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).