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

C34H44ClNO7 — CID 163527537

IUPAC4-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
SMILESC=C[C@H](O)[C@@H]1CC[C@H]1CN1CCCCc2cc(Cl)ccc2COc2ccc([C@](O)(CC(=O)OC(C)(C)C)C(=O)OC)cc21
InChIInChI=1S/C34H44ClNO7/c1-6-29(37)27-14-11-23(27)20-36-16-8-7-9-22-17-26(35)13-10-24(22)21-42-30-15-12-25(18-28(30)36)34(40,32(39)41-5)19-31(38)43-33(2,3)4/h6,10,12-13,15,17-18,23,27,29,37,40H,1,7-9,11,14,16,19-21H2,2-5H3/t23-,27+,29-,34+/m0/s1
InChIKeyDQAXVAZIULYNCA-CQUUHBIFSA-N
MW614.18 g/mol
LogP5.73
Rot. Bonds8

About 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

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 (PubChem CID 163527537) has the molecular formula C34H44ClNO7 and a molecular weight of 614.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID163527537
Molecular FormulaC34H44ClNO7
Molecular Weight614.18 g/mol
Exact Mass613.28
IUPAC Name4-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
SMILESC=C[C@H](O)[C@@H]1CC[C@H]1CN1CCCCc2cc(Cl)ccc2COc2ccc([C@](O)(CC(=O)OC(C)(C)C)C(=O)OC)cc21
InChIInChI=1S/C34H44ClNO7/c1-6-29(37)27-14-11-23(27)20-36-16-8-7-9-22-17-26(35)13-10-24(22)21-42-30-15-12-25(18-28(30)36)34(40,32(39)41-5)19-31(38)43-33(2,3)4/h6,10,12-13,15,17-18,23,27,29,37,40H,1,7-9,11,14,16,19-21H2,2-5H3/t23-,27+,29-,34+/m0/s1
InChIKeyDQAXVAZIULYNCA-CQUUHBIFSA-N
XLogP5.73
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.18
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
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-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
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
7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 118916690
7-chloro-5'-[[2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 137398635
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
methyl 7-chloro-14-[[(1S,2R)-2-[(Z,1R)-1-hydroxy-3-[(1S,2S,3R)-2-methyl-3-pyrimidin-2-ylsulfonylcyclohexyl]prop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylate
CID 166674226
4-O-tert-butyl 1-O-methyl (2S)-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(2S,4R)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]oxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxybutanedioate
CID 156622470
methyl (2R)-3-amino-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-hydroxypropanoate
CID 156622618
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
tert-butyl N-[1-[[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonylcarbamoyl]cyclobutyl]-N-prop-2-enylcarbamate
CID 146545255

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C[C@H](O)[C@@H]1CC[C@H]1CN1CCCCc2cc(Cl)ccc2COc2ccc([C@](O)(CC(=O)OC(C)(C)C)C(=O)OC)cc21.
What is the InChIKey of 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?
The InChIKey is DQAXVAZIULYNCA-CQUUHBIFSA-N. The full InChI is InChI=1S/C34H44ClNO7/c1-6-29(37)27-14-11-23(27)20-36-16-8-7-9-22-17-26(35)13-10-24(22)21-42-30-15-12-25(18-28(30)36)34(40,32(39)41-5)19-31(38)43-33(2,3)4/h6,10,12-13,15,17-18,23,27,29,37,40H,1,7-9,11,14,16,19-21H2,2-5H3/t23-,27+,29-,34+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 614.18 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163527537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).