methyl (2S)-2-[(1S,4S,5R,8R,9R,10R,11R,13R,14R,16R,17S,18R,19S,20R)-10,11-diacetyloxy-9-(acetyloxymethyl)-16-fluoro-4,5,9,13,19,20-hexamethyl-23-oxo-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-24-yl]propanoate

C40H60FNO9 — CID 127034233

IUPACmethyl (2S)-2-[(1S,4S,5R,8R,9R,10R,11R,13R,14R,16R,17S,18R,19S,20R)-10,11-diacetyloxy-9-(acetyloxymethyl)-16-fluoro-4,5,9,13,19,20-hexamethyl-23-oxo-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-24-yl]propanoate
SMILESCOC(=O)[C@H](C)N1C(=O)[C@]23CC[C@@H](C)[C@H](C)[C@H]2[C@]12[C@H](F)C[C@@H]1[C@@]4(C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@H]4CC[C@@]1(C)[C@]2(C)CC3
InChIInChI=1S/C40H60FNO9/c1-21-12-15-39-17-16-38(10)37(9)14-13-28-35(7,19-27(50-25(5)44)32(51-26(6)45)36(28,8)20-49-24(4)43)29(37)18-30(41)40(38,31(39)22(21)2)42(34(39)47)23(3)33(46)48-11/h21-23,27-32H,12-20H2,1-11H3/t21-,22+,23+,27-,28-,29-,30-,31-,32+,35+,36+,37-,38+,39+,40+/m1/s1
InChIKeyYCTVXGOEHVAGHG-SOXFCYABSA-N
MW717.92 g/mol
LogP6.21
Rot. Bonds6

About methyl (2S)-2-[(1S,4S,5R,8R,9R,10R,11R,13R,14R,16R,17S,18R,19S,20R)-10,11-diacetyloxy-9-(acetyloxymethyl)-16-fluoro-4,5,9,13,19,20-hexamethyl-23-oxo-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-24-yl]propanoate

methyl (2S)-2-[(1S,4S,5R,8R,9R,10R,11R,13R,14R,16R,17S,18R,19S,20R)-10,11-diacetyloxy-9-(acetyloxymethyl)-16-fluoro-4,5,9,13,19,20-hexamethyl-23-oxo-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-24-yl]propanoate (PubChem CID 127034233) has the molecular formula C40H60FNO9 and a molecular weight of 717.92 g/mol. Its IUPAC name is methyl (2S)-2-[(1S,4S,5R,8R,9R,10R,11R,13R,14R,16R,17S,18R,19S,20R)-10,11-diacetyloxy-9-(acetyloxymethyl)-16-fluoro-4,5,9,13,19,20-hexamethyl-23-oxo-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-24-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1S,4S,5R,8R,9R,10R,11R,13R,14R,16R,17S,18R,19S,20R)-10,11-diacetyloxy-9-(acetyloxymethyl)-16-fluoro-4,5,9,13,19,20-hexamethyl-23-oxo-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-24-yl]propanoate
PubChem CID127034233
Molecular FormulaC40H60FNO9
Molecular Weight717.92 g/mol
Exact Mass717.43
IUPAC Namemethyl (2S)-2-[(1S,4S,5R,8R,9R,10R,11R,13R,14R,16R,17S,18R,19S,20R)-10,11-diacetyloxy-9-(acetyloxymethyl)-16-fluoro-4,5,9,13,19,20-hexamethyl-23-oxo-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-24-yl]propanoate
SMILESCOC(=O)[C@H](C)N1C(=O)[C@]23CC[C@@H](C)[C@H](C)[C@H]2[C@]12[C@H](F)C[C@@H]1[C@@]4(C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@H]4CC[C@@]1(C)[C@]2(C)CC3
InChIInChI=1S/C40H60FNO9/c1-21-12-15-39-17-16-38(10)37(9)14-13-28-35(7,19-27(50-25(5)44)32(51-26(6)45)36(28,8)20-49-24(4)43)29(37)18-30(41)40(38,31(39)22(21)2)42(34(39)47)23(3)33(46)48-11/h21-23,27-32H,12-20H2,1-11H3/t21-,22+,23+,27-,28-,29-,30-,31-,32+,35+,36+,37-,38+,39+,40+/m1/s1
InChIKeyYCTVXGOEHVAGHG-SOXFCYABSA-N
XLogP6.21
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.92
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[(1S,4S,5R,8R,9R,10R,11R,13R,14R,16R,17S,18R,19S,20R)-10,11-diacetyloxy-9-(acetyloxymethyl)-16-fluoro-4,5,9,13,19,20-hexamethyl-23-oxo-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-24-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1S,4S,5R,8R,9R,10R,11R,13R,14R,16R,17S,18R,19S,20R)-10,11-diacetyloxy-9-(acetyloxymethyl)-16-fluoro-4,5,9,13,19,20-hexamethyl-23-oxo-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-24-yl]propanoate?
The IUPAC name of methyl (2S)-2-[(1S,4S,5R,8R,9R,10R,11R,13R,14R,16R,17S,18R,19S,20R)-10,11-diacetyloxy-9-(acetyloxymethyl)-16-fluoro-4,5,9,13,19,20-hexamethyl-23-oxo-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-24-yl]propanoate (CID 127034233) is methyl (2S)-2-[(1S,4S,5R,8R,9R,10R,11R,13R,14R,16R,17S,18R,19S,20R)-10,11-diacetyloxy-9-(acetyloxymethyl)-16-fluoro-4,5,9,13,19,20-hexamethyl-23-oxo-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-24-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(1S,4S,5R,8R,9R,10R,11R,13R,14R,16R,17S,18R,19S,20R)-10,11-diacetyloxy-9-(acetyloxymethyl)-16-fluoro-4,5,9,13,19,20-hexamethyl-23-oxo-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-24-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[(1S,4S,5R,8R,9R,10R,11R,13R,14R,16R,17S,18R,19S,20R)-10,11-diacetyloxy-9-(acetyloxymethyl)-16-fluoro-4,5,9,13,19,20-hexamethyl-23-oxo-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-24-yl]propanoate is COC(=O)[C@H](C)N1C(=O)[C@]23CC[C@@H](C)[C@H](C)[C@H]2[C@]12[C@H](F)C[C@@H]1[C@@]4(C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@H]4CC[C@@]1(C)[C@]2(C)CC3.
What is the InChIKey of methyl (2S)-2-[(1S,4S,5R,8R,9R,10R,11R,13R,14R,16R,17S,18R,19S,20R)-10,11-diacetyloxy-9-(acetyloxymethyl)-16-fluoro-4,5,9,13,19,20-hexamethyl-23-oxo-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-24-yl]propanoate?
The InChIKey is YCTVXGOEHVAGHG-SOXFCYABSA-N. The full InChI is InChI=1S/C40H60FNO9/c1-21-12-15-39-17-16-38(10)37(9)14-13-28-35(7,19-27(50-25(5)44)32(51-26(6)45)36(28,8)20-49-24(4)43)29(37)18-30(41)40(38,31(39)22(21)2)42(34(39)47)23(3)33(46)48-11/h21-23,27-32H,12-20H2,1-11H3/t21-,22+,23+,27-,28-,29-,30-,31-,32+,35+,36+,37-,38+,39+,40+/m1/s1.
What are the key properties of methyl (2S)-2-[(1S,4S,5R,8R,9R,10R,11R,13R,14R,16R,17S,18R,19S,20R)-10,11-diacetyloxy-9-(acetyloxymethyl)-16-fluoro-4,5,9,13,19,20-hexamethyl-23-oxo-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-24-yl]propanoate?
methyl (2S)-2-[(1S,4S,5R,8R,9R,10R,11R,13R,14R,16R,17S,18R,19S,20R)-10,11-diacetyloxy-9-(acetyloxymethyl)-16-fluoro-4,5,9,13,19,20-hexamethyl-23-oxo-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-24-yl]propanoate has a molecular weight of 717.92 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1S,4S,5R,8R,9R,10R,11R,13R,14R,16R,17S,18R,19S,20R)-10,11-diacetyloxy-9-(acetyloxymethyl)-16-fluoro-4,5,9,13,19,20-hexamethyl-23-oxo-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-24-yl]propanoate is sourced from PubChem (CID 127034233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).