[(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] propanoate

C23H44N2O6 — CID 155162289

IUPAC[(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] propanoate
SMILESCCC(=O)O[C@H](CC[C@H](N)[C@H](C[C@H](O)CC)OC)[C@H](C)[C@H](OC)[C@H](C)/C=C/N(C)C=O
InChIInChI=1S/C23H44N2O6/c1-8-18(27)14-21(29-6)19(24)10-11-20(31-22(28)9-2)17(4)23(30-7)16(3)12-13-25(5)15-26/h12-13,15-21,23,27H,8-11,14,24H2,1-7H3/b13-12+/t16-,17+,18-,19+,20-,21+,23-/m1/s1
InChIKeyGCWIMNRHJNZZAR-VILNHQCISA-N
MW444.61 g/mol
LogP2.48
Rot. Bonds17

About [(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] propanoate

[(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] propanoate (PubChem CID 155162289) has the molecular formula C23H44N2O6 and a molecular weight of 444.61 g/mol. Its IUPAC name is [(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] propanoate.

Molecular Properties

Compound Name[(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] propanoate
PubChem CID155162289
Molecular FormulaC23H44N2O6
Molecular Weight444.61 g/mol
Exact Mass444.32
IUPAC Name[(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] propanoate
SMILESCCC(=O)O[C@H](CC[C@H](N)[C@H](C[C@H](O)CC)OC)[C@H](C)[C@H](OC)[C@H](C)/C=C/N(C)C=O
InChIInChI=1S/C23H44N2O6/c1-8-18(27)14-21(29-6)19(24)10-11-20(31-22(28)9-2)17(4)23(30-7)16(3)12-13-25(5)15-26/h12-13,15-21,23,27H,8-11,14,24H2,1-7H3/b13-12+/t16-,17+,18-,19+,20-,21+,23-/m1/s1
InChIKeyGCWIMNRHJNZZAR-VILNHQCISA-N
XLogP2.48
TPSA111.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 52.48
H-Bond Donors ≤ 52
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]-12-hydroxy-4,10-dimethoxy-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]-12-hydroxy-4,10-dimethoxy-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]-12-hydroxy-4,10-dimethoxy-3,5-dimethyltetradec-1-en-6-yl] propanoate (CID 155162289) is [(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] propanoate.
What is the SMILES notation for [(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] propanoate?
The canonical SMILES for [(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] propanoate is CCC(=O)O[C@H](CC[C@H](N)[C@H](C[C@H](O)CC)OC)[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]-12-hydroxy-4,10-dimethoxy-3,5-dimethyltetradec-1-en-6-yl] propanoate?
The InChIKey is GCWIMNRHJNZZAR-VILNHQCISA-N. The full InChI is InChI=1S/C23H44N2O6/c1-8-18(27)14-21(29-6)19(24)10-11-20(31-22(28)9-2)17(4)23(30-7)16(3)12-13-25(5)15-26/h12-13,15-21,23,27H,8-11,14,24H2,1-7H3/b13-12+/t16-,17+,18-,19+,20-,21+,23-/m1/s1.
What are the key properties of [(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] propanoate?
[(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] propanoate has a molecular weight of 444.61 g/mol, XLogP of 2.48, 17 rotatable bonds, 2 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]-12-hydroxy-4,10-dimethoxy-3,5-dimethyltetradec-1-en-6-yl] propanoate is sourced from PubChem (CID 155162289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).