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

C26H48N2O8 — CID 155162115

IUPAC[(E,3R,4R,5R,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-4-hydroxy-10-methoxy-3,5-dimethyl-12-propanoyloxytetradec-1-en-6-yl] (2R)-2-methoxypropanoate
SMILESCCC(=O)O[C@H](CC)C[C@H](OC)[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/C26H48N2O8/c1-9-20(35-24(30)10-2)15-23(34-8)21(27)11-12-22(36-26(32)19(5)33-7)18(4)25(31)17(3)13-14-28(6)16-29/h13-14,16-23,25,31H,9-12,15,27H2,1-8H3/b14-13+/t17-,18+,19-,20-,21+,22-,23+,25-/m1/s1
InChIKeyCBOFKIWPZXKNHR-YFDCNVRISA-N
MW516.68 g/mol
LogP2.41
Rot. Bonds19

About [(E,3R,4R,5R,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-4-hydroxy-10-methoxy-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-hydroxy-10-methoxy-3,5-dimethyl-12-propanoyloxytetradec-1-en-6-yl] (2R)-2-methoxypropanoate (PubChem CID 155162115) has the molecular formula C26H48N2O8 and a molecular weight of 516.68 g/mol. Its IUPAC name is [(E,3R,4R,5R,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-4-hydroxy-10-methoxy-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-hydroxy-10-methoxy-3,5-dimethyl-12-propanoyloxytetradec-1-en-6-yl] (2R)-2-methoxypropanoate
PubChem CID155162115
Molecular FormulaC26H48N2O8
Molecular Weight516.68 g/mol
Exact Mass516.34
IUPAC Name[(E,3R,4R,5R,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-4-hydroxy-10-methoxy-3,5-dimethyl-12-propanoyloxytetradec-1-en-6-yl] (2R)-2-methoxypropanoate
SMILESCCC(=O)O[C@H](CC)C[C@H](OC)[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/C26H48N2O8/c1-9-20(35-24(30)10-2)15-23(34-8)21(27)11-12-22(36-26(32)19(5)33-7)18(4)25(31)17(3)13-14-28(6)16-29/h13-14,16-23,25,31H,9-12,15,27H2,1-8H3/b14-13+/t17-,18+,19-,20-,21+,22-,23+,25-/m1/s1
InChIKeyCBOFKIWPZXKNHR-YFDCNVRISA-N
XLogP2.41
TPSA137.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.68
LogP ≤ 52.41
H-Bond Donors ≤ 52
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-hydroxy-10-methoxy-3,5-dimethyl-12-propanoyloxytetradec-1-en-6-yl] (2R)-2-methoxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyl-12-propanoyloxytetradec-1-en-6-yl] 2-methoxypropanoate
CID 155142861
[(E,3R,4R,5S,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-12-hydroxy-4,10-dimethoxy-3,5-dimethyltetradec-1-en-6-yl] phosphanylformate
CID 155162110
[(E,3R,4R,5S,6R,9S,10S,12R)-12-but-1-en-2-yloxy-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methylpropanoate
CID 164972773
[1-[formyl(methyl)amino]-12-hydroxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate
CID 155142723
[(E,3R,4R,5S,9S,10S,12R)-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyl-12-[2-[2-(2-tritylsulfanylethoxy)ethoxy]acetyl]oxytetradec-1-en-6-yl] 2-methylpropanoate
CID 155619163
[(E,3R,4R,5S,6R,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] propanoate
CID 155619149
1-acetamidobutan-2-yl propanoate
CID 143006840
(5-methoxy-5-oxo-2-propanoyloxypentyl)-trimethylazanium
CID 162765706
[(3S)-5-methoxy-5-oxo-3-propanoyloxypentyl]-dimethylazanium
CID 167334901
[(2S)-1-oxopropan-2-yl] (2S)-2-methoxypropanoate
CID 146437962
[(E,3R,4R,5S,6R,9S,10S,12S)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate
CID 155142844
[1-[methyl(2-oxopropyl)amino]-1-oxopropan-2-yl] 2-methoxypropanoate
CID 157304502

Frequently Asked Questions

What is the IUPAC name of [(E,3R,4R,5R,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-4-hydroxy-10-methoxy-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-hydroxy-10-methoxy-3,5-dimethyl-12-propanoyloxytetradec-1-en-6-yl] (2R)-2-methoxypropanoate (CID 155162115) is [(E,3R,4R,5R,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-4-hydroxy-10-methoxy-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-hydroxy-10-methoxy-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-hydroxy-10-methoxy-3,5-dimethyl-12-propanoyloxytetradec-1-en-6-yl] (2R)-2-methoxypropanoate is CCC(=O)O[C@H](CC)C[C@H](OC)[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-hydroxy-10-methoxy-3,5-dimethyl-12-propanoyloxytetradec-1-en-6-yl] (2R)-2-methoxypropanoate?
The InChIKey is CBOFKIWPZXKNHR-YFDCNVRISA-N. The full InChI is InChI=1S/C26H48N2O8/c1-9-20(35-24(30)10-2)15-23(34-8)21(27)11-12-22(36-26(32)19(5)33-7)18(4)25(31)17(3)13-14-28(6)16-29/h13-14,16-23,25,31H,9-12,15,27H2,1-8H3/b14-13+/t17-,18+,19-,20-,21+,22-,23+,25-/m1/s1.
What are the key properties of [(E,3R,4R,5R,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-4-hydroxy-10-methoxy-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-hydroxy-10-methoxy-3,5-dimethyl-12-propanoyloxytetradec-1-en-6-yl] (2R)-2-methoxypropanoate has a molecular weight of 516.68 g/mol, XLogP of 2.41, 19 rotatable bonds, 2 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-hydroxy-10-methoxy-3,5-dimethyl-12-propanoyloxytetradec-1-en-6-yl] (2R)-2-methoxypropanoate is sourced from PubChem (CID 155162115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).