[(E,3R,4R,5S,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-10,12-dihydroxy-4-methoxy-3,5-dimethyltetradec-1-en-6-yl] propanoate

C22H42N2O6 — CID 167130994

IUPAC[(E,3R,4R,5S,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-10,12-dihydroxy-4-methoxy-3,5-dimethyltetradec-1-en-6-yl] propanoate
SMILESCCC(=O)O[C@H](CC[C@H](N)[C@@H](O)C[C@H](O)CC)[C@H](C)[C@H](OC)[C@H](C)/C=C/N(C)C=O
InChIInChI=1S/C22H42N2O6/c1-7-17(26)13-19(27)18(23)9-10-20(30-21(28)8-2)16(4)22(29-6)15(3)11-12-24(5)14-25/h11-12,14-20,22,26-27H,7-10,13,23H2,1-6H3/b12-11+/t15-,16+,17-,18+,19+,20-,22-/m1/s1
InChIKeyZSXCZBNITIZBCT-COJNBEBESA-N
MW430.59 g/mol
LogP1.83
Rot. Bonds16

About [(E,3R,4R,5S,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-10,12-dihydroxy-4-methoxy-3,5-dimethyltetradec-1-en-6-yl] propanoate

[(E,3R,4R,5S,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-10,12-dihydroxy-4-methoxy-3,5-dimethyltetradec-1-en-6-yl] propanoate (PubChem CID 167130994) has the molecular formula C22H42N2O6 and a molecular weight of 430.59 g/mol. Its IUPAC name is [(E,3R,4R,5S,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-10,12-dihydroxy-4-methoxy-3,5-dimethyltetradec-1-en-6-yl] propanoate.

Molecular Properties

Compound Name[(E,3R,4R,5S,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-10,12-dihydroxy-4-methoxy-3,5-dimethyltetradec-1-en-6-yl] propanoate
PubChem CID167130994
Molecular FormulaC22H42N2O6
Molecular Weight430.59 g/mol
Exact Mass430.30
IUPAC Name[(E,3R,4R,5S,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-10,12-dihydroxy-4-methoxy-3,5-dimethyltetradec-1-en-6-yl] propanoate
SMILESCCC(=O)O[C@H](CC[C@H](N)[C@@H](O)C[C@H](O)CC)[C@H](C)[C@H](OC)[C@H](C)/C=C/N(C)C=O
InChIInChI=1S/C22H42N2O6/c1-7-17(26)13-19(27)18(23)9-10-20(30-21(28)8-2)16(4)22(29-6)15(3)11-12-24(5)14-25/h11-12,14-20,22,26-27H,7-10,13,23H2,1-6H3/b12-11+/t15-,16+,17-,18+,19+,20-,22-/m1/s1
InChIKeyZSXCZBNITIZBCT-COJNBEBESA-N
XLogP1.83
TPSA122.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(E,3R,4R,5S,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-10,12-dihydroxy-4-methoxy-3,5-dimethyltetradec-1-en-6-yl] propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,3R,4R,5S,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-10,12-dihydroxy-4-methoxy-3,5-dimethyltetradec-1-en-6-yl] propanoate?
The IUPAC name of [(E,3R,4R,5S,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-10,12-dihydroxy-4-methoxy-3,5-dimethyltetradec-1-en-6-yl] propanoate (CID 167130994) is [(E,3R,4R,5S,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-10,12-dihydroxy-4-methoxy-3,5-dimethyltetradec-1-en-6-yl] propanoate.
What is the SMILES notation for [(E,3R,4R,5S,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-10,12-dihydroxy-4-methoxy-3,5-dimethyltetradec-1-en-6-yl] propanoate?
The canonical SMILES for [(E,3R,4R,5S,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-10,12-dihydroxy-4-methoxy-3,5-dimethyltetradec-1-en-6-yl] propanoate is CCC(=O)O[C@H](CC[C@H](N)[C@@H](O)C[C@H](O)CC)[C@H](C)[C@H](OC)[C@H](C)/C=C/N(C)C=O.
What is the InChIKey of [(E,3R,4R,5S,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-10,12-dihydroxy-4-methoxy-3,5-dimethyltetradec-1-en-6-yl] propanoate?
The InChIKey is ZSXCZBNITIZBCT-COJNBEBESA-N. The full InChI is InChI=1S/C22H42N2O6/c1-7-17(26)13-19(27)18(23)9-10-20(30-21(28)8-2)16(4)22(29-6)15(3)11-12-24(5)14-25/h11-12,14-20,22,26-27H,7-10,13,23H2,1-6H3/b12-11+/t15-,16+,17-,18+,19+,20-,22-/m1/s1.
What are the key properties of [(E,3R,4R,5S,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-10,12-dihydroxy-4-methoxy-3,5-dimethyltetradec-1-en-6-yl] propanoate?
[(E,3R,4R,5S,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-10,12-dihydroxy-4-methoxy-3,5-dimethyltetradec-1-en-6-yl] propanoate has a molecular weight of 430.59 g/mol, XLogP of 1.83, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R,4R,5S,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-10,12-dihydroxy-4-methoxy-3,5-dimethyltetradec-1-en-6-yl] propanoate is sourced from PubChem (CID 167130994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).