(4R,7S)-7-[[(2S,5S,6R)-5-[[(2S,5S)-5-(hexadecanoylamino)-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-hydroxy-2-[(1R)-1-hydroxyethyl]-4-oxoheptanoyl]amino]-8-hydroxy-4-methyl-6-oxooctanoic acid

C41H73N3O12 — CID 58538166

IUPAC(4R,7S)-7-[[(2S,5S,6R)-5-[[(2S,5S)-5-(hexadecanoylamino)-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-hydroxy-2-[(1R)-1-hydroxyethyl]-4-oxoheptanoyl]amino]-8-hydroxy-4-methyl-6-oxooctanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)C[C@@H](CO)C(=O)N[C@H](C(=O)C[C@H](C(=O)N[C@@H](CO)C(=O)C[C@H](C)CCC(=O)O)[C@@H](C)O)[C@@H](C)O
InChIInChI=1S/C41H73N3O12/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-37(52)42-28(3)34(49)23-31(25-45)40(55)44-39(30(5)48)36(51)24-32(29(4)47)41(56)43-33(26-46)35(50)22-27(2)20-21-38(53)54/h27-33,39,45-48H,6-26H2,1-5H3,(H,42,52)(H,43,56)(H,44,55)(H,53,54)/t27-,28+,29-,30-,31+,32+,33+,39+/m1/s1
InChIKeyACGMERPWHDPEOY-NSWWLQCPSA-N
MW800.04 g/mol
LogP3.30
Rot. Bonds35

About (4R,7S)-7-[[(2S,5S,6R)-5-[[(2S,5S)-5-(hexadecanoylamino)-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-hydroxy-2-[(1R)-1-hydroxyethyl]-4-oxoheptanoyl]amino]-8-hydroxy-4-methyl-6-oxooctanoic acid

(4R,7S)-7-[[(2S,5S,6R)-5-[[(2S,5S)-5-(hexadecanoylamino)-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-hydroxy-2-[(1R)-1-hydroxyethyl]-4-oxoheptanoyl]amino]-8-hydroxy-4-methyl-6-oxooctanoic acid (PubChem CID 58538166) has the molecular formula C41H73N3O12 and a molecular weight of 800.04 g/mol. Its IUPAC name is (4R,7S)-7-[[(2S,5S,6R)-5-[[(2S,5S)-5-(hexadecanoylamino)-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-hydroxy-2-[(1R)-1-hydroxyethyl]-4-oxoheptanoyl]amino]-8-hydroxy-4-methyl-6-oxooctanoic acid.

Molecular Properties

Compound Name(4R,7S)-7-[[(2S,5S,6R)-5-[[(2S,5S)-5-(hexadecanoylamino)-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-hydroxy-2-[(1R)-1-hydroxyethyl]-4-oxoheptanoyl]amino]-8-hydroxy-4-methyl-6-oxooctanoic acid
PubChem CID58538166
Molecular FormulaC41H73N3O12
Molecular Weight800.04 g/mol
Exact Mass799.52
IUPAC Name(4R,7S)-7-[[(2S,5S,6R)-5-[[(2S,5S)-5-(hexadecanoylamino)-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-hydroxy-2-[(1R)-1-hydroxyethyl]-4-oxoheptanoyl]amino]-8-hydroxy-4-methyl-6-oxooctanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)C[C@@H](CO)C(=O)N[C@H](C(=O)C[C@H](C(=O)N[C@@H](CO)C(=O)C[C@H](C)CCC(=O)O)[C@@H](C)O)[C@@H](C)O
InChIInChI=1S/C41H73N3O12/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-37(52)42-28(3)34(49)23-31(25-45)40(55)44-39(30(5)48)36(51)24-32(29(4)47)41(56)43-33(26-46)35(50)22-27(2)20-21-38(53)54/h27-33,39,45-48H,6-26H2,1-5H3,(H,42,52)(H,43,56)(H,44,55)(H,53,54)/t27-,28+,29-,30-,31+,32+,33+,39+/m1/s1
InChIKeyACGMERPWHDPEOY-NSWWLQCPSA-N
XLogP3.30
TPSA256.73 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds35
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.04
LogP ≤ 53.30
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4R,7S)-7-[[(2S,5S,6R)-5-[[(2S,5S)-5-(hexadecanoylamino)-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-hydroxy-2-[(1R)-1-hydroxyethyl]-4-oxoheptanoyl]amino]-8-hydroxy-4-methyl-6-oxooctanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7S)-7-[[(2S,5S,6R)-5-[[(2S,5S)-5-(hexadecanoylamino)-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-hydroxy-2-[(1R)-1-hydroxyethyl]-4-oxoheptanoyl]amino]-8-hydroxy-4-methyl-6-oxooctanoic acid?
The IUPAC name of (4R,7S)-7-[[(2S,5S,6R)-5-[[(2S,5S)-5-(hexadecanoylamino)-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-hydroxy-2-[(1R)-1-hydroxyethyl]-4-oxoheptanoyl]amino]-8-hydroxy-4-methyl-6-oxooctanoic acid (CID 58538166) is (4R,7S)-7-[[(2S,5S,6R)-5-[[(2S,5S)-5-(hexadecanoylamino)-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-hydroxy-2-[(1R)-1-hydroxyethyl]-4-oxoheptanoyl]amino]-8-hydroxy-4-methyl-6-oxooctanoic acid.
What is the SMILES notation for (4R,7S)-7-[[(2S,5S,6R)-5-[[(2S,5S)-5-(hexadecanoylamino)-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-hydroxy-2-[(1R)-1-hydroxyethyl]-4-oxoheptanoyl]amino]-8-hydroxy-4-methyl-6-oxooctanoic acid?
The canonical SMILES for (4R,7S)-7-[[(2S,5S,6R)-5-[[(2S,5S)-5-(hexadecanoylamino)-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-hydroxy-2-[(1R)-1-hydroxyethyl]-4-oxoheptanoyl]amino]-8-hydroxy-4-methyl-6-oxooctanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)C[C@@H](CO)C(=O)N[C@H](C(=O)C[C@H](C(=O)N[C@@H](CO)C(=O)C[C@H](C)CCC(=O)O)[C@@H](C)O)[C@@H](C)O.
What is the InChIKey of (4R,7S)-7-[[(2S,5S,6R)-5-[[(2S,5S)-5-(hexadecanoylamino)-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-hydroxy-2-[(1R)-1-hydroxyethyl]-4-oxoheptanoyl]amino]-8-hydroxy-4-methyl-6-oxooctanoic acid?
The InChIKey is ACGMERPWHDPEOY-NSWWLQCPSA-N. The full InChI is InChI=1S/C41H73N3O12/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-37(52)42-28(3)34(49)23-31(25-45)40(55)44-39(30(5)48)36(51)24-32(29(4)47)41(56)43-33(26-46)35(50)22-27(2)20-21-38(53)54/h27-33,39,45-48H,6-26H2,1-5H3,(H,42,52)(H,43,56)(H,44,55)(H,53,54)/t27-,28+,29-,30-,31+,32+,33+,39+/m1/s1.
What are the key properties of (4R,7S)-7-[[(2S,5S,6R)-5-[[(2S,5S)-5-(hexadecanoylamino)-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-hydroxy-2-[(1R)-1-hydroxyethyl]-4-oxoheptanoyl]amino]-8-hydroxy-4-methyl-6-oxooctanoic acid?
(4R,7S)-7-[[(2S,5S,6R)-5-[[(2S,5S)-5-(hexadecanoylamino)-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-hydroxy-2-[(1R)-1-hydroxyethyl]-4-oxoheptanoyl]amino]-8-hydroxy-4-methyl-6-oxooctanoic acid has a molecular weight of 800.04 g/mol, XLogP of 3.30, 35 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-7-[[(2S,5S,6R)-5-[[(2S,5S)-5-(hexadecanoylamino)-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-hydroxy-2-[(1R)-1-hydroxyethyl]-4-oxoheptanoyl]amino]-8-hydroxy-4-methyl-6-oxooctanoic acid is sourced from PubChem (CID 58538166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).