methyl 2-[7-chloro-14-[[(1R,2R,4R)-2-[(1S)-1-hydroxyprop-2-enyl]-4-methylcyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl]-2-hydroxynon-8-enoate

C36H48ClNO5 — CID 174033044

IUPACmethyl 2-[7-chloro-14-[[(1R,2R,4R)-2-[(1S)-1-hydroxyprop-2-enyl]-4-methylcyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl]-2-hydroxynon-8-enoate
SMILESC=CCCCCCC(O)(C(=O)OC)c1ccc2c(c1)N(C[C@H]1[C@H]([C@@H](O)C=C)C[C@H]1C)CCCCc1cc(Cl)ccc1CO2
InChIInChI=1S/C36H48ClNO5/c1-5-7-8-9-11-18-36(41,35(40)42-4)28-15-17-34-32(22-28)38(23-31-25(3)20-30(31)33(39)6-2)19-12-10-13-26-21-29(37)16-14-27(26)24-43-34/h5-6,14-17,21-22,25,30-31,33,39,41H,1-2,7-13,18-20,23-24H2,3-4H3/t25-,30-,31-,33+,36?/m1/s1
InChIKeyTYTDENNRWGYLNU-USTXIICCSA-N
MW610.24 g/mol
LogP7.38
Rot. Bonds12

About methyl 2-[7-chloro-14-[[(1R,2R,4R)-2-[(1S)-1-hydroxyprop-2-enyl]-4-methylcyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl]-2-hydroxynon-8-enoate

methyl 2-[7-chloro-14-[[(1R,2R,4R)-2-[(1S)-1-hydroxyprop-2-enyl]-4-methylcyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl]-2-hydroxynon-8-enoate (PubChem CID 174033044) has the molecular formula C36H48ClNO5 and a molecular weight of 610.24 g/mol. Its IUPAC name is methyl 2-[7-chloro-14-[[(1R,2R,4R)-2-[(1S)-1-hydroxyprop-2-enyl]-4-methylcyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl]-2-hydroxynon-8-enoate.

Molecular Properties

Compound Namemethyl 2-[7-chloro-14-[[(1R,2R,4R)-2-[(1S)-1-hydroxyprop-2-enyl]-4-methylcyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl]-2-hydroxynon-8-enoate
PubChem CID174033044
Molecular FormulaC36H48ClNO5
Molecular Weight610.24 g/mol
Exact Mass609.32
IUPAC Namemethyl 2-[7-chloro-14-[[(1R,2R,4R)-2-[(1S)-1-hydroxyprop-2-enyl]-4-methylcyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl]-2-hydroxynon-8-enoate
SMILESC=CCCCCCC(O)(C(=O)OC)c1ccc2c(c1)N(C[C@H]1[C@H]([C@@H](O)C=C)C[C@H]1C)CCCCc1cc(Cl)ccc1CO2
InChIInChI=1S/C36H48ClNO5/c1-5-7-8-9-11-18-36(41,35(40)42-4)28-15-17-34-32(22-28)38(23-31-25(3)20-30(31)33(39)6-2)19-12-10-13-26-21-29(37)16-14-27(26)24-43-34/h5-6,14-17,21-22,25,30-31,33,39,41H,1-2,7-13,18-20,23-24H2,3-4H3/t25-,30-,31-,33+,36?/m1/s1
InChIKeyTYTDENNRWGYLNU-USTXIICCSA-N
XLogP7.38
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.24
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[7-chloro-14-[[(1R,2R,4R)-2-[(1S)-1-hydroxyprop-2-enyl]-4-methylcyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl]-2-hydroxynon-8-enoate with MolForge

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Related Compounds

4-O-tert-butyl 1-O-methyl (2R)-2-[7-chloro-14-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl]-2-hydroxybutanedioate
CID 163527537
methyl (2R)-4-[but-3-enyl(methyl)amino]-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-4-oxobutanoate
CID 153341285
7-chloro-14-hex-5-enyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid
CID 139476766
7-chloro-N-[[(2R)-2-hydroxy-3-methoxypropyl]-[(2S)-pent-4-en-2-yl]sulfamoyl]-14-[[(1R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxamide
CID 166674612
1-O-tert-butyl 4-O-methyl (2S)-2-(7-chloro-14-hex-5-enyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl)butanedioate
CID 139477456
N-[[7-chloro-14-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl]-(2-methylpropanoylamino)-oxo-λ6-sulfanylidene]-2-methyl-2-prop-2-enoxypropanamide
CID 166799811
methyl (2S)-2-[(4S)-5'-[[(1R,2R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-[pent-4-enyl(sulfamoyl)amino]propanoate;methyl (2R)-2-[(4S)-5'-[[(1R,2R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-[pent-4-enyl(sulfamoyl)amino]propanoate
CID 160661434
7-chloro-14-[[(1R,2R)-2-(prop-2-enoxymethyl)cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-sulfonamide
CID 146599975
7-chloro-14-[[(1R,2R)-2-[(S)-hydroxy-[(2S)-2-(3-sulfamoylpropyl)cyclopropyl]methyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid
CID 174041830
7-chloro-14-[[(1R,2S)-2-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[(2R)-1-(1,3-thiazol-2-yl)hex-5-en-2-yl]sulfonyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxamide
CID 166674208
7-chloro-14-[[(1R,2R)-2-[(E,1S,5S,6R)-1-hydroxy-5-methyl-6-sulfamoylnon-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid
CID 126548601
[(1S)-1-[(1R,2R)-2-[[7-chloro-17-[[(2R,3S)-3-methylhex-5-en-2-yl]sulfonylcarbamoyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-14-yl]methyl]cyclobutyl]prop-2-enyl] 4-bromobenzoate
CID 174070415

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-chloro-14-[[(1R,2R,4R)-2-[(1S)-1-hydroxyprop-2-enyl]-4-methylcyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl]-2-hydroxynon-8-enoate?
The IUPAC name of methyl 2-[7-chloro-14-[[(1R,2R,4R)-2-[(1S)-1-hydroxyprop-2-enyl]-4-methylcyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl]-2-hydroxynon-8-enoate (CID 174033044) is methyl 2-[7-chloro-14-[[(1R,2R,4R)-2-[(1S)-1-hydroxyprop-2-enyl]-4-methylcyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl]-2-hydroxynon-8-enoate.
What is the SMILES notation for methyl 2-[7-chloro-14-[[(1R,2R,4R)-2-[(1S)-1-hydroxyprop-2-enyl]-4-methylcyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl]-2-hydroxynon-8-enoate?
The canonical SMILES for methyl 2-[7-chloro-14-[[(1R,2R,4R)-2-[(1S)-1-hydroxyprop-2-enyl]-4-methylcyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl]-2-hydroxynon-8-enoate is C=CCCCCCC(O)(C(=O)OC)c1ccc2c(c1)N(C[C@H]1[C@H]([C@@H](O)C=C)C[C@H]1C)CCCCc1cc(Cl)ccc1CO2.
What is the InChIKey of methyl 2-[7-chloro-14-[[(1R,2R,4R)-2-[(1S)-1-hydroxyprop-2-enyl]-4-methylcyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl]-2-hydroxynon-8-enoate?
The InChIKey is TYTDENNRWGYLNU-USTXIICCSA-N. The full InChI is InChI=1S/C36H48ClNO5/c1-5-7-8-9-11-18-36(41,35(40)42-4)28-15-17-34-32(22-28)38(23-31-25(3)20-30(31)33(39)6-2)19-12-10-13-26-21-29(37)16-14-27(26)24-43-34/h5-6,14-17,21-22,25,30-31,33,39,41H,1-2,7-13,18-20,23-24H2,3-4H3/t25-,30-,31-,33+,36?/m1/s1.
What are the key properties of methyl 2-[7-chloro-14-[[(1R,2R,4R)-2-[(1S)-1-hydroxyprop-2-enyl]-4-methylcyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl]-2-hydroxynon-8-enoate?
methyl 2-[7-chloro-14-[[(1R,2R,4R)-2-[(1S)-1-hydroxyprop-2-enyl]-4-methylcyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl]-2-hydroxynon-8-enoate has a molecular weight of 610.24 g/mol, XLogP of 7.38, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-chloro-14-[[(1R,2R,4R)-2-[(1S)-1-hydroxyprop-2-enyl]-4-methylcyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl]-2-hydroxynon-8-enoate is sourced from PubChem (CID 174033044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).