methyl (2R)-2-hydroxy-2-[(3R,9E,11S,14S,15S)-11-(hydroxymethyl)-7,14-dimethyl-15-[(2R)-14-methylpentadecan-2-yl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]acetate

C33H57N3O9 — CID 127032052

IUPACmethyl (2R)-2-hydroxy-2-[(3R,9E,11S,14S,15S)-11-(hydroxymethyl)-7,14-dimethyl-15-[(2R)-14-methylpentadecan-2-yl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]acetate
SMILESCOC(=O)[C@H](O)[C@H]1NC(=O)CN(C)C(=O)/C=C/[C@@H](CO)NC(=O)[C@@H](C)[C@H]([C@H](C)CCCCCCCCCCCC(C)C)OC1=O
InChIInChI=1S/C33H57N3O9/c1-22(2)16-14-12-10-8-7-9-11-13-15-17-23(3)30-24(4)31(41)34-25(21-37)18-19-27(39)36(5)20-26(38)35-28(32(42)45-30)29(40)33(43)44-6/h18-19,22-25,28-30,37,40H,7-17,20-21H2,1-6H3,(H,34,41)(H,35,38)/b19-18+/t23-,24+,25+,28-,29-,30+/m1/s1
InChIKeyCSQLTPPKKYNCMH-VXNVYOQZSA-N
MW639.83 g/mol
LogP2.64
Rot. Bonds16

About methyl (2R)-2-hydroxy-2-[(3R,9E,11S,14S,15S)-11-(hydroxymethyl)-7,14-dimethyl-15-[(2R)-14-methylpentadecan-2-yl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]acetate

methyl (2R)-2-hydroxy-2-[(3R,9E,11S,14S,15S)-11-(hydroxymethyl)-7,14-dimethyl-15-[(2R)-14-methylpentadecan-2-yl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]acetate (PubChem CID 127032052) has the molecular formula C33H57N3O9 and a molecular weight of 639.83 g/mol. Its IUPAC name is methyl (2R)-2-hydroxy-2-[(3R,9E,11S,14S,15S)-11-(hydroxymethyl)-7,14-dimethyl-15-[(2R)-14-methylpentadecan-2-yl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-hydroxy-2-[(3R,9E,11S,14S,15S)-11-(hydroxymethyl)-7,14-dimethyl-15-[(2R)-14-methylpentadecan-2-yl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]acetate
PubChem CID127032052
Molecular FormulaC33H57N3O9
Molecular Weight639.83 g/mol
Exact Mass639.41
IUPAC Namemethyl (2R)-2-hydroxy-2-[(3R,9E,11S,14S,15S)-11-(hydroxymethyl)-7,14-dimethyl-15-[(2R)-14-methylpentadecan-2-yl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]acetate
SMILESCOC(=O)[C@H](O)[C@H]1NC(=O)CN(C)C(=O)/C=C/[C@@H](CO)NC(=O)[C@@H](C)[C@H]([C@H](C)CCCCCCCCCCCC(C)C)OC1=O
InChIInChI=1S/C33H57N3O9/c1-22(2)16-14-12-10-8-7-9-11-13-15-17-23(3)30-24(4)31(41)34-25(21-37)18-19-27(39)36(5)20-26(38)35-28(32(42)45-30)29(40)33(43)44-6/h18-19,22-25,28-30,37,40H,7-17,20-21H2,1-6H3,(H,34,41)(H,35,38)/b19-18+/t23-,24+,25+,28-,29-,30+/m1/s1
InChIKeyCSQLTPPKKYNCMH-VXNVYOQZSA-N
XLogP2.64
TPSA171.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.83
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-hydroxy-2-[(3R,9E,11S,14S,15S)-11-(hydroxymethyl)-7,14-dimethyl-15-[(2R)-14-methylpentadecan-2-yl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]acetate with MolForge

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Related Compounds

(2S)-2-hydroxy-2-[(3S,9E,11S,14S,15S)-11-(hydroxymethyl)-7,14-dimethyl-15-[(2R)-14-methylpentadecan-2-yl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]acetamide
CID 135029671
2-(15-hexadecan-2-yl-7,14-dimethyl-11-methylidene-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl)-2-hydroxyacetamide
CID 162815504
(3S,6S,9S,12R,13S)-13-[(2S)-dodecan-2-yl]-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-12-methyl-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 124823253
(6Z,14S,16S,17S)-14-hydroxy-4,14,16-trimethyl-8-methylidene-17-(13-methyltetradecyl)-1-oxa-4,9,12-triazacycloheptadec-6-ene-2,5,10,13,15-pentone
CID 162930843
6-methyl-1-(7-methyloctyl)-3-propan-2-ylpiperazine-2,5-dione
CID 107818513
3-butan-2-yl-1-(5-methylhexyl)-1,4-diazepane-2,5-dione
CID 115327141
5-methylhexyl 2-(2,5-dioxopyrrol-1-yl)propanoate
CID 139844258
(2,5-dioxopyrrol-1-yl) 7-methyloctanoate
CID 138576057
2-(hydroxymethyl)-1-(7-methyloctyl)pyrrolidine-3,4-diol
CID 68619981
6-methylheptyl 2-hydroxyacetate
CID 139509874
[13-(3-hydroxyhexadecan-2-yl)-12-methyl-2,5,8,11-tetraoxo-9-propan-2-yl-6-(1-sulfooxyethyl)-1-oxa-4,7,10-triazacyclotridec-3-yl]methyl acetate
CID 85254467
(2R)-2-[(3S,6S,9S,15S,19S,23E,25E,28S,29S,30R)-6-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-19-hydroxy-15-(hydroxymethyl)-28-methoxy-29-methyl-2,5,8,11,14,17,22-heptaoxo-30-[(2S)-pentan-2-yl]-3-propan-2-yl-1-oxa-4,7,10,13,16,21-hexazacyclotriaconta-23,25-dien-9-yl]propanamide
CID 10941926

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-hydroxy-2-[(3R,9E,11S,14S,15S)-11-(hydroxymethyl)-7,14-dimethyl-15-[(2R)-14-methylpentadecan-2-yl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]acetate?
The IUPAC name of methyl (2R)-2-hydroxy-2-[(3R,9E,11S,14S,15S)-11-(hydroxymethyl)-7,14-dimethyl-15-[(2R)-14-methylpentadecan-2-yl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]acetate (CID 127032052) is methyl (2R)-2-hydroxy-2-[(3R,9E,11S,14S,15S)-11-(hydroxymethyl)-7,14-dimethyl-15-[(2R)-14-methylpentadecan-2-yl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]acetate.
What is the SMILES notation for methyl (2R)-2-hydroxy-2-[(3R,9E,11S,14S,15S)-11-(hydroxymethyl)-7,14-dimethyl-15-[(2R)-14-methylpentadecan-2-yl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]acetate?
The canonical SMILES for methyl (2R)-2-hydroxy-2-[(3R,9E,11S,14S,15S)-11-(hydroxymethyl)-7,14-dimethyl-15-[(2R)-14-methylpentadecan-2-yl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]acetate is COC(=O)[C@H](O)[C@H]1NC(=O)CN(C)C(=O)/C=C/[C@@H](CO)NC(=O)[C@@H](C)[C@H]([C@H](C)CCCCCCCCCCCC(C)C)OC1=O.
What is the InChIKey of methyl (2R)-2-hydroxy-2-[(3R,9E,11S,14S,15S)-11-(hydroxymethyl)-7,14-dimethyl-15-[(2R)-14-methylpentadecan-2-yl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]acetate?
The InChIKey is CSQLTPPKKYNCMH-VXNVYOQZSA-N. The full InChI is InChI=1S/C33H57N3O9/c1-22(2)16-14-12-10-8-7-9-11-13-15-17-23(3)30-24(4)31(41)34-25(21-37)18-19-27(39)36(5)20-26(38)35-28(32(42)45-30)29(40)33(43)44-6/h18-19,22-25,28-30,37,40H,7-17,20-21H2,1-6H3,(H,34,41)(H,35,38)/b19-18+/t23-,24+,25+,28-,29-,30+/m1/s1.
What are the key properties of methyl (2R)-2-hydroxy-2-[(3R,9E,11S,14S,15S)-11-(hydroxymethyl)-7,14-dimethyl-15-[(2R)-14-methylpentadecan-2-yl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]acetate?
methyl (2R)-2-hydroxy-2-[(3R,9E,11S,14S,15S)-11-(hydroxymethyl)-7,14-dimethyl-15-[(2R)-14-methylpentadecan-2-yl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]acetate has a molecular weight of 639.83 g/mol, XLogP of 2.64, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-hydroxy-2-[(3R,9E,11S,14S,15S)-11-(hydroxymethyl)-7,14-dimethyl-15-[(2R)-14-methylpentadecan-2-yl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]acetate is sourced from PubChem (CID 127032052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).