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

C24H45N2O7P — CID 155162290

IUPAC[(E,3R,5S,6S,9R,10S,11R,12R)-6-amino-14-[formyl(methyl)amino]-5,11-dimethoxy-10,12-dimethyl-9-phosphanylcarbonyloxytetradec-13-en-3-yl] propanoate
SMILESCCC(=O)O[C@H](CC)C[C@H](OC)[C@@H](N)CC[C@@H](OC(=O)P)[C@H](C)[C@H](OC)[C@H](C)/C=C/N(C)C=O
InChIInChI=1S/C24H45N2O7P/c1-8-18(32-22(28)9-2)14-21(30-6)19(25)10-11-20(33-24(29)34)17(4)23(31-7)16(3)12-13-26(5)15-27/h12-13,15-21,23H,8-11,14,25,34H2,1-7H3/b13-12+/t16-,17+,18-,19+,20-,21+,23-/m1/s1
InChIKeyDERSJNIHZFVJGW-VILNHQCISA-N
MW504.61 g/mol
LogP3.50
Rot. Bonds18

About [(E,3R,5S,6S,9R,10S,11R,12R)-6-amino-14-[formyl(methyl)amino]-5,11-dimethoxy-10,12-dimethyl-9-phosphanylcarbonyloxytetradec-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-phosphanylcarbonyloxytetradec-13-en-3-yl] propanoate (PubChem CID 155162290) has the molecular formula C24H45N2O7P and a molecular weight of 504.61 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-phosphanylcarbonyloxytetradec-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-phosphanylcarbonyloxytetradec-13-en-3-yl] propanoate
PubChem CID155162290
Molecular FormulaC24H45N2O7P
Molecular Weight504.61 g/mol
Exact Mass504.30
IUPAC Name[(E,3R,5S,6S,9R,10S,11R,12R)-6-amino-14-[formyl(methyl)amino]-5,11-dimethoxy-10,12-dimethyl-9-phosphanylcarbonyloxytetradec-13-en-3-yl] propanoate
SMILESCCC(=O)O[C@H](CC)C[C@H](OC)[C@@H](N)CC[C@@H](OC(=O)P)[C@H](C)[C@H](OC)[C@H](C)/C=C/N(C)C=O
InChIInChI=1S/C24H45N2O7P/c1-8-18(32-22(28)9-2)14-21(30-6)19(25)10-11-20(33-24(29)34)17(4)23(31-7)16(3)12-13-26(5)15-27/h12-13,15-21,23H,8-11,14,25,34H2,1-7H3/b13-12+/t16-,17+,18-,19+,20-,21+,23-/m1/s1
InChIKeyDERSJNIHZFVJGW-VILNHQCISA-N
XLogP3.50
TPSA117.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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-phosphanylcarbonyloxytetradec-13-en-3-yl] propanoate with MolForge

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

Launch Full Analysis

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-phosphanylcarbonyloxytetradec-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-phosphanylcarbonyloxytetradec-13-en-3-yl] propanoate (CID 155162290) is [(E,3R,5S,6S,9R,10S,11R,12R)-6-amino-14-[formyl(methyl)amino]-5,11-dimethoxy-10,12-dimethyl-9-phosphanylcarbonyloxytetradec-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-phosphanylcarbonyloxytetradec-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-phosphanylcarbonyloxytetradec-13-en-3-yl] propanoate is CCC(=O)O[C@H](CC)C[C@H](OC)[C@@H](N)CC[C@@H](OC(=O)P)[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-phosphanylcarbonyloxytetradec-13-en-3-yl] propanoate?
The InChIKey is DERSJNIHZFVJGW-VILNHQCISA-N. The full InChI is InChI=1S/C24H45N2O7P/c1-8-18(32-22(28)9-2)14-21(30-6)19(25)10-11-20(33-24(29)34)17(4)23(31-7)16(3)12-13-26(5)15-27/h12-13,15-21,23H,8-11,14,25,34H2,1-7H3/b13-12+/t16-,17+,18-,19+,20-,21+,23-/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-phosphanylcarbonyloxytetradec-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-phosphanylcarbonyloxytetradec-13-en-3-yl] propanoate has a molecular weight of 504.61 g/mol, XLogP of 3.50, 18 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-phosphanylcarbonyloxytetradec-13-en-3-yl] propanoate is sourced from PubChem (CID 155162290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).