[(3R)-1-[2-[(2R,5S)-2-acetamido-5-(hydroxymethyl)-6-methoxy-3,6-dioxohexyl]sulfanylethoxy]-1-oxotetradecan-3-yl] hexadecanoate;methane

C82H237NO9S — CID 157347636

IUPAC[(3R)-1-[2-[(2R,5S)-2-acetamido-5-(hydroxymethyl)-6-methoxy-3,6-dioxohexyl]sulfanylethoxy]-1-oxotetradecan-3-yl] hexadecanoate;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)OCCSC[C@H](NC(C)=O)C(=O)C[C@@H](CO)C(=O)OC
InChIInChI=1S/C42H77NO9S.40CH4/c1-5-7-9-11-13-15-16-17-18-20-22-24-26-28-40(47)52-37(27-25-23-21-19-14-12-10-8-6-2)32-41(48)51-29-30-53-34-38(43-35(3)45)39(46)31-36(33-44)42(49)50-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h36-38,44H,5-34H2,1-4H3,(H,43,45);40*1H4/t36-,37+,38-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m0......................................../s1
InChIKeyBHDUJIBUJMYMCB-MWUNDKPUSA-N
MW1413.86 g/mol
LogP34.66
Rot. Bonds38

About [(3R)-1-[2-[(2R,5S)-2-acetamido-5-(hydroxymethyl)-6-methoxy-3,6-dioxohexyl]sulfanylethoxy]-1-oxotetradecan-3-yl] hexadecanoate;methane

[(3R)-1-[2-[(2R,5S)-2-acetamido-5-(hydroxymethyl)-6-methoxy-3,6-dioxohexyl]sulfanylethoxy]-1-oxotetradecan-3-yl] hexadecanoate;methane (PubChem CID 157347636) has the molecular formula C82H237NO9S and a molecular weight of 1413.86 g/mol. Its IUPAC name is [(3R)-1-[2-[(2R,5S)-2-acetamido-5-(hydroxymethyl)-6-methoxy-3,6-dioxohexyl]sulfanylethoxy]-1-oxotetradecan-3-yl] hexadecanoate;methane.

Molecular Properties

Compound Name[(3R)-1-[2-[(2R,5S)-2-acetamido-5-(hydroxymethyl)-6-methoxy-3,6-dioxohexyl]sulfanylethoxy]-1-oxotetradecan-3-yl] hexadecanoate;methane
PubChem CID157347636
Molecular FormulaC82H237NO9S
Molecular Weight1413.86 g/mol
Exact Mass1412.78
IUPAC Name[(3R)-1-[2-[(2R,5S)-2-acetamido-5-(hydroxymethyl)-6-methoxy-3,6-dioxohexyl]sulfanylethoxy]-1-oxotetradecan-3-yl] hexadecanoate;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)OCCSC[C@H](NC(C)=O)C(=O)C[C@@H](CO)C(=O)OC
InChIInChI=1S/C42H77NO9S.40CH4/c1-5-7-9-11-13-15-16-17-18-20-22-24-26-28-40(47)52-37(27-25-23-21-19-14-12-10-8-6-2)32-41(48)51-29-30-53-34-38(43-35(3)45)39(46)31-36(33-44)42(49)50-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h36-38,44H,5-34H2,1-4H3,(H,43,45);40*1H4/t36-,37+,38-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m0......................................../s1
InChIKeyBHDUJIBUJMYMCB-MWUNDKPUSA-N
XLogP34.66
TPSA145.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds38
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001413.86
LogP ≤ 534.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3R)-1-[2-[(2R,5S)-2-acetamido-5-(hydroxymethyl)-6-methoxy-3,6-dioxohexyl]sulfanylethoxy]-1-oxotetradecan-3-yl] hexadecanoate;methane with MolForge

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Related Compounds

[(3R)-1-[2-[(2R,5S)-2-acetamido-5-(hydroxymethyl)-6-methoxy-3,6-dioxohexyl]sulfanylethoxy]-1-oxotetradecan-3-yl] hexadecanoate
CID 148628879
[(3R)-1-[2-[(2R)-2-acetamido-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethoxy]-1-oxotetradecan-3-yl] hexadecanoate
CID 90297825
2-[(2R,7S)-2-amino-7-(hydroxymethyl)-8-methoxy-3,8-dioxooctyl]sulfanylethyl dodecanoate
CID 90297419
[(2S,6R)-6-acetamido-2-hexadecanoyloxy-7-hydroxy-5-oxoheptyl] hexadecanoate
CID 58283845
2-[(2S)-2-amino-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl octadecanoate
CID 118524215
2-[(2S)-2-(ethylamino)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate
CID 90286176
methanol;2-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylethyl 3-butanoyloxytetradecanoate
CID 144672711
[(3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxotetradecan-3-yl] decanoate
CID 54512274
3-pentadecanoyloxydodecanoic acid
CID 171117414
3-tetradecanoyloxydodecanoic acid
CID 171117412
3-nonanoyloxydodecanoic acid
CID 171117444
2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate
CID 166582160

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-[(2R,5S)-2-acetamido-5-(hydroxymethyl)-6-methoxy-3,6-dioxohexyl]sulfanylethoxy]-1-oxotetradecan-3-yl] hexadecanoate;methane?
The IUPAC name of [(3R)-1-[2-[(2R,5S)-2-acetamido-5-(hydroxymethyl)-6-methoxy-3,6-dioxohexyl]sulfanylethoxy]-1-oxotetradecan-3-yl] hexadecanoate;methane (CID 157347636) is [(3R)-1-[2-[(2R,5S)-2-acetamido-5-(hydroxymethyl)-6-methoxy-3,6-dioxohexyl]sulfanylethoxy]-1-oxotetradecan-3-yl] hexadecanoate;methane.
What is the SMILES notation for [(3R)-1-[2-[(2R,5S)-2-acetamido-5-(hydroxymethyl)-6-methoxy-3,6-dioxohexyl]sulfanylethoxy]-1-oxotetradecan-3-yl] hexadecanoate;methane?
The canonical SMILES for [(3R)-1-[2-[(2R,5S)-2-acetamido-5-(hydroxymethyl)-6-methoxy-3,6-dioxohexyl]sulfanylethoxy]-1-oxotetradecan-3-yl] hexadecanoate;methane is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)OCCSC[C@H](NC(C)=O)C(=O)C[C@@H](CO)C(=O)OC.
What is the InChIKey of [(3R)-1-[2-[(2R,5S)-2-acetamido-5-(hydroxymethyl)-6-methoxy-3,6-dioxohexyl]sulfanylethoxy]-1-oxotetradecan-3-yl] hexadecanoate;methane?
The InChIKey is BHDUJIBUJMYMCB-MWUNDKPUSA-N. The full InChI is InChI=1S/C42H77NO9S.40CH4/c1-5-7-9-11-13-15-16-17-18-20-22-24-26-28-40(47)52-37(27-25-23-21-19-14-12-10-8-6-2)32-41(48)51-29-30-53-34-38(43-35(3)45)39(46)31-36(33-44)42(49)50-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h36-38,44H,5-34H2,1-4H3,(H,43,45);40*1H4/t36-,37+,38-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m0......................................../s1.
What are the key properties of [(3R)-1-[2-[(2R,5S)-2-acetamido-5-(hydroxymethyl)-6-methoxy-3,6-dioxohexyl]sulfanylethoxy]-1-oxotetradecan-3-yl] hexadecanoate;methane?
[(3R)-1-[2-[(2R,5S)-2-acetamido-5-(hydroxymethyl)-6-methoxy-3,6-dioxohexyl]sulfanylethoxy]-1-oxotetradecan-3-yl] hexadecanoate;methane has a molecular weight of 1413.86 g/mol, XLogP of 34.66, 38 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-[(2R,5S)-2-acetamido-5-(hydroxymethyl)-6-methoxy-3,6-dioxohexyl]sulfanylethoxy]-1-oxotetradecan-3-yl] hexadecanoate;methane is sourced from PubChem (CID 157347636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).