[(E,3R,4R,5R,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-4,10-dihydroxy-3,5-dimethyl-12-propanoyloxytetradec-1-en-6-yl] (2R)-2-methoxypropanoate

C25H46N2O8 — CID 167131001

IUPAC[(E,3R,4R,5R,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-4,10-dihydroxy-3,5-dimethyl-12-propanoyloxytetradec-1-en-6-yl] (2R)-2-methoxypropanoate
SMILESCCC(=O)O[C@H](CC)C[C@H](O)[C@@H](N)CC[C@@H](OC(=O)[C@@H](C)OC)[C@H](C)[C@H](O)[C@H](C)/C=C/N(C)C=O
InChIInChI=1S/C25H46N2O8/c1-8-19(34-23(30)9-2)14-21(29)20(26)10-11-22(35-25(32)18(5)33-7)17(4)24(31)16(3)12-13-27(6)15-28/h12-13,15-22,24,29,31H,8-11,14,26H2,1-7H3/b13-12+/t16-,17+,18-,19-,20+,21+,22-,24-/m1/s1
InChIKeyVHWHETQFGLIONU-DGNYYSABSA-N
MW502.65 g/mol
LogP1.76
Rot. Bonds18

About [(E,3R,4R,5R,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-4,10-dihydroxy-3,5-dimethyl-12-propanoyloxytetradec-1-en-6-yl] (2R)-2-methoxypropanoate

[(E,3R,4R,5R,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-4,10-dihydroxy-3,5-dimethyl-12-propanoyloxytetradec-1-en-6-yl] (2R)-2-methoxypropanoate (PubChem CID 167131001) has the molecular formula C25H46N2O8 and a molecular weight of 502.65 g/mol. Its IUPAC name is [(E,3R,4R,5R,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-4,10-dihydroxy-3,5-dimethyl-12-propanoyloxytetradec-1-en-6-yl] (2R)-2-methoxypropanoate.

Molecular Properties

Compound Name[(E,3R,4R,5R,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-4,10-dihydroxy-3,5-dimethyl-12-propanoyloxytetradec-1-en-6-yl] (2R)-2-methoxypropanoate
PubChem CID167131001
Molecular FormulaC25H46N2O8
Molecular Weight502.65 g/mol
Exact Mass502.33
IUPAC Name[(E,3R,4R,5R,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-4,10-dihydroxy-3,5-dimethyl-12-propanoyloxytetradec-1-en-6-yl] (2R)-2-methoxypropanoate
SMILESCCC(=O)O[C@H](CC)C[C@H](O)[C@@H](N)CC[C@@H](OC(=O)[C@@H](C)OC)[C@H](C)[C@H](O)[C@H](C)/C=C/N(C)C=O
InChIInChI=1S/C25H46N2O8/c1-8-19(34-23(30)9-2)14-21(29)20(26)10-11-22(35-25(32)18(5)33-7)17(4)24(31)16(3)12-13-27(6)15-28/h12-13,15-22,24,29,31H,8-11,14,26H2,1-7H3/b13-12+/t16-,17+,18-,19-,20+,21+,22-,24-/m1/s1
InChIKeyVHWHETQFGLIONU-DGNYYSABSA-N
XLogP1.76
TPSA148.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.65
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(E,3R,4R,5R,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-4,10-dihydroxy-3,5-dimethyl-12-propanoyloxytetradec-1-en-6-yl] (2R)-2-methoxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,3R,4R,5R,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-4,10-dihydroxy-3,5-dimethyl-12-propanoyloxytetradec-1-en-6-yl] (2R)-2-methoxypropanoate?
The IUPAC name of [(E,3R,4R,5R,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-4,10-dihydroxy-3,5-dimethyl-12-propanoyloxytetradec-1-en-6-yl] (2R)-2-methoxypropanoate (CID 167131001) is [(E,3R,4R,5R,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-4,10-dihydroxy-3,5-dimethyl-12-propanoyloxytetradec-1-en-6-yl] (2R)-2-methoxypropanoate.
What is the SMILES notation for [(E,3R,4R,5R,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-4,10-dihydroxy-3,5-dimethyl-12-propanoyloxytetradec-1-en-6-yl] (2R)-2-methoxypropanoate?
The canonical SMILES for [(E,3R,4R,5R,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-4,10-dihydroxy-3,5-dimethyl-12-propanoyloxytetradec-1-en-6-yl] (2R)-2-methoxypropanoate is CCC(=O)O[C@H](CC)C[C@H](O)[C@@H](N)CC[C@@H](OC(=O)[C@@H](C)OC)[C@H](C)[C@H](O)[C@H](C)/C=C/N(C)C=O.
What is the InChIKey of [(E,3R,4R,5R,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-4,10-dihydroxy-3,5-dimethyl-12-propanoyloxytetradec-1-en-6-yl] (2R)-2-methoxypropanoate?
The InChIKey is VHWHETQFGLIONU-DGNYYSABSA-N. The full InChI is InChI=1S/C25H46N2O8/c1-8-19(34-23(30)9-2)14-21(29)20(26)10-11-22(35-25(32)18(5)33-7)17(4)24(31)16(3)12-13-27(6)15-28/h12-13,15-22,24,29,31H,8-11,14,26H2,1-7H3/b13-12+/t16-,17+,18-,19-,20+,21+,22-,24-/m1/s1.
What are the key properties of [(E,3R,4R,5R,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-4,10-dihydroxy-3,5-dimethyl-12-propanoyloxytetradec-1-en-6-yl] (2R)-2-methoxypropanoate?
[(E,3R,4R,5R,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-4,10-dihydroxy-3,5-dimethyl-12-propanoyloxytetradec-1-en-6-yl] (2R)-2-methoxypropanoate has a molecular weight of 502.65 g/mol, XLogP of 1.76, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R,4R,5R,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-4,10-dihydroxy-3,5-dimethyl-12-propanoyloxytetradec-1-en-6-yl] (2R)-2-methoxypropanoate is sourced from PubChem (CID 167131001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).