[(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

C21H41N2O6P — CID 155162110

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] phosphanylformate
SMILESCC[C@@H](O)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/C21H41N2O6P/c1-7-16(25)12-19(27-5)17(22)8-9-18(29-21(26)30)15(3)20(28-6)14(2)10-11-23(4)13-24/h10-11,13-20,25H,7-9,12,22,30H2,1-6H3/b11-10+/t14-,15+,16-,17+,18-,19+,20-/m1/s1
InChIKeyWKWJCDVVWGACIA-VAFOLIPOSA-N
MW448.54 g/mol
LogP2.54
Rot. Bonds16

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] phosphanylformate

[(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 (PubChem CID 155162110) has the molecular formula C21H41N2O6P and a molecular weight of 448.54 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] phosphanylformate.

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] phosphanylformate
PubChem CID155162110
Molecular FormulaC21H41N2O6P
Molecular Weight448.54 g/mol
Exact Mass448.27
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] phosphanylformate
SMILESCC[C@@H](O)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/C21H41N2O6P/c1-7-16(25)12-19(27-5)17(22)8-9-18(29-21(26)30)15(3)20(28-6)14(2)10-11-23(4)13-24/h10-11,13-20,25H,7-9,12,22,30H2,1-6H3/b11-10+/t14-,15+,16-,17+,18-,19+,20-/m1/s1
InChIKeyWKWJCDVVWGACIA-VAFOLIPOSA-N
XLogP2.54
TPSA111.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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] phosphanylformate 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] phosphanylformate?
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] phosphanylformate (CID 155162110) 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] phosphanylformate.
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] phosphanylformate?
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] phosphanylformate is CC[C@@H](O)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,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?
The InChIKey is WKWJCDVVWGACIA-VAFOLIPOSA-N. The full InChI is InChI=1S/C21H41N2O6P/c1-7-16(25)12-19(27-5)17(22)8-9-18(29-21(26)30)15(3)20(28-6)14(2)10-11-23(4)13-24/h10-11,13-20,25H,7-9,12,22,30H2,1-6H3/b11-10+/t14-,15+,16-,17+,18-,19+,20-/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] phosphanylformate?
[(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 has a molecular weight of 448.54 g/mol, XLogP of 2.54, 16 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] phosphanylformate is sourced from PubChem (CID 155162110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).