[(E,3R,5S,6S,9R,10S,11R,12R)-6-amino-14-[formyl(methyl)amino]-5,11-dimethoxy-10,12-dimethyl-9-propanoyloxytetradec-13-en-3-yl] propanoate

C26H48N2O7 — CID 155162337

IUPAC[(E,3R,5S,6S,9R,10S,11R,12R)-6-amino-14-[formyl(methyl)amino]-5,11-dimethoxy-10,12-dimethyl-9-propanoyloxytetradec-13-en-3-yl] propanoate
SMILESCCC(=O)O[C@H](CC)C[C@H](OC)[C@@H](N)CC[C@@H](OC(=O)CC)[C@H](C)[C@H](OC)[C@H](C)/C=C/N(C)C=O
InChIInChI=1S/C26H48N2O7/c1-9-20(34-24(30)10-2)16-23(32-7)21(27)12-13-22(35-25(31)11-3)19(5)26(33-8)18(4)14-15-28(6)17-29/h14-15,17-23,26H,9-13,16,27H2,1-8H3/b15-14+/t18-,19+,20-,21+,22-,23+,26-/m1/s1
InChIKeyHEOCFPPYDJHNPZ-IJPFWSEUSA-N
MW500.68 g/mol
LogP3.44
Rot. Bonds19

About [(E,3R,5S,6S,9R,10S,11R,12R)-6-amino-14-[formyl(methyl)amino]-5,11-dimethoxy-10,12-dimethyl-9-propanoyloxytetradec-13-en-3-yl] propanoate

[(E,3R,5S,6S,9R,10S,11R,12R)-6-amino-14-[formyl(methyl)amino]-5,11-dimethoxy-10,12-dimethyl-9-propanoyloxytetradec-13-en-3-yl] propanoate (PubChem CID 155162337) has the molecular formula C26H48N2O7 and a molecular weight of 500.68 g/mol. Its IUPAC name is [(E,3R,5S,6S,9R,10S,11R,12R)-6-amino-14-[formyl(methyl)amino]-5,11-dimethoxy-10,12-dimethyl-9-propanoyloxytetradec-13-en-3-yl] propanoate.

Molecular Properties

Compound Name[(E,3R,5S,6S,9R,10S,11R,12R)-6-amino-14-[formyl(methyl)amino]-5,11-dimethoxy-10,12-dimethyl-9-propanoyloxytetradec-13-en-3-yl] propanoate
PubChem CID155162337
Molecular FormulaC26H48N2O7
Molecular Weight500.68 g/mol
Exact Mass500.35
IUPAC Name[(E,3R,5S,6S,9R,10S,11R,12R)-6-amino-14-[formyl(methyl)amino]-5,11-dimethoxy-10,12-dimethyl-9-propanoyloxytetradec-13-en-3-yl] propanoate
SMILESCCC(=O)O[C@H](CC)C[C@H](OC)[C@@H](N)CC[C@@H](OC(=O)CC)[C@H](C)[C@H](OC)[C@H](C)/C=C/N(C)C=O
InChIInChI=1S/C26H48N2O7/c1-9-20(34-24(30)10-2)16-23(32-7)21(27)12-13-22(35-25(31)11-3)19(5)26(33-8)18(4)14-15-28(6)17-29/h14-15,17-23,26H,9-13,16,27H2,1-8H3/b15-14+/t18-,19+,20-,21+,22-,23+,26-/m1/s1
InChIKeyHEOCFPPYDJHNPZ-IJPFWSEUSA-N
XLogP3.44
TPSA117.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.68
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(E,3R,5S,6S,9R,10S,11R,12R)-6-amino-14-[formyl(methyl)amino]-5,11-dimethoxy-10,12-dimethyl-9-propanoyloxytetradec-13-en-3-yl] propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,3R,5S,6S,9R,10S,11R,12R)-6-amino-14-[formyl(methyl)amino]-5,11-dimethoxy-10,12-dimethyl-9-propanoyloxytetradec-13-en-3-yl] propanoate?
The IUPAC name of [(E,3R,5S,6S,9R,10S,11R,12R)-6-amino-14-[formyl(methyl)amino]-5,11-dimethoxy-10,12-dimethyl-9-propanoyloxytetradec-13-en-3-yl] propanoate (CID 155162337) is [(E,3R,5S,6S,9R,10S,11R,12R)-6-amino-14-[formyl(methyl)amino]-5,11-dimethoxy-10,12-dimethyl-9-propanoyloxytetradec-13-en-3-yl] propanoate.
What is the SMILES notation for [(E,3R,5S,6S,9R,10S,11R,12R)-6-amino-14-[formyl(methyl)amino]-5,11-dimethoxy-10,12-dimethyl-9-propanoyloxytetradec-13-en-3-yl] propanoate?
The canonical SMILES for [(E,3R,5S,6S,9R,10S,11R,12R)-6-amino-14-[formyl(methyl)amino]-5,11-dimethoxy-10,12-dimethyl-9-propanoyloxytetradec-13-en-3-yl] propanoate is CCC(=O)O[C@H](CC)C[C@H](OC)[C@@H](N)CC[C@@H](OC(=O)CC)[C@H](C)[C@H](OC)[C@H](C)/C=C/N(C)C=O.
What is the InChIKey of [(E,3R,5S,6S,9R,10S,11R,12R)-6-amino-14-[formyl(methyl)amino]-5,11-dimethoxy-10,12-dimethyl-9-propanoyloxytetradec-13-en-3-yl] propanoate?
The InChIKey is HEOCFPPYDJHNPZ-IJPFWSEUSA-N. The full InChI is InChI=1S/C26H48N2O7/c1-9-20(34-24(30)10-2)16-23(32-7)21(27)12-13-22(35-25(31)11-3)19(5)26(33-8)18(4)14-15-28(6)17-29/h14-15,17-23,26H,9-13,16,27H2,1-8H3/b15-14+/t18-,19+,20-,21+,22-,23+,26-/m1/s1.
What are the key properties of [(E,3R,5S,6S,9R,10S,11R,12R)-6-amino-14-[formyl(methyl)amino]-5,11-dimethoxy-10,12-dimethyl-9-propanoyloxytetradec-13-en-3-yl] propanoate?
[(E,3R,5S,6S,9R,10S,11R,12R)-6-amino-14-[formyl(methyl)amino]-5,11-dimethoxy-10,12-dimethyl-9-propanoyloxytetradec-13-en-3-yl] propanoate has a molecular weight of 500.68 g/mol, XLogP of 3.44, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R,5S,6S,9R,10S,11R,12R)-6-amino-14-[formyl(methyl)amino]-5,11-dimethoxy-10,12-dimethyl-9-propanoyloxytetradec-13-en-3-yl] propanoate is sourced from PubChem (CID 155162337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).