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

C25H46N2O7 — CID 167130993

IUPAC[(E,3R,5S,6S,9R,10R,11R,12R)-6-amino-14-[formyl(methyl)amino]-11-hydroxy-5-methoxy-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](O)[C@H](C)/C=C/N(C)C=O
InChIInChI=1S/C25H46N2O7/c1-8-19(33-23(29)9-2)15-22(32-7)20(26)11-12-21(34-24(30)10-3)18(5)25(31)17(4)13-14-27(6)16-28/h13-14,16-22,25,31H,8-12,15,26H2,1-7H3/b14-13+/t17-,18+,19-,20+,21-,22+,25-/m1/s1
InChIKeyMHWGHKUYOLFFQF-WZEGIOCJSA-N
MW486.65 g/mol
LogP2.79
Rot. Bonds18

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

[(E,3R,5S,6S,9R,10R,11R,12R)-6-amino-14-[formyl(methyl)amino]-11-hydroxy-5-methoxy-10,12-dimethyl-9-propanoyloxytetradec-13-en-3-yl] propanoate (PubChem CID 167130993) has the molecular formula C25H46N2O7 and a molecular weight of 486.65 g/mol. Its IUPAC name is [(E,3R,5S,6S,9R,10R,11R,12R)-6-amino-14-[formyl(methyl)amino]-11-hydroxy-5-methoxy-10,12-dimethyl-9-propanoyloxytetradec-13-en-3-yl] propanoate.

Molecular Properties

Compound Name[(E,3R,5S,6S,9R,10R,11R,12R)-6-amino-14-[formyl(methyl)amino]-11-hydroxy-5-methoxy-10,12-dimethyl-9-propanoyloxytetradec-13-en-3-yl] propanoate
PubChem CID167130993
Molecular FormulaC25H46N2O7
Molecular Weight486.65 g/mol
Exact Mass486.33
IUPAC Name[(E,3R,5S,6S,9R,10R,11R,12R)-6-amino-14-[formyl(methyl)amino]-11-hydroxy-5-methoxy-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](O)[C@H](C)/C=C/N(C)C=O
InChIInChI=1S/C25H46N2O7/c1-8-19(33-23(29)9-2)15-22(32-7)20(26)11-12-21(34-24(30)10-3)18(5)25(31)17(4)13-14-27(6)16-28/h13-14,16-22,25,31H,8-12,15,26H2,1-7H3/b14-13+/t17-,18+,19-,20+,21-,22+,25-/m1/s1
InChIKeyMHWGHKUYOLFFQF-WZEGIOCJSA-N
XLogP2.79
TPSA128.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(E,3R,5S,6S,9R,10R,11R,12R)-6-amino-14-[formyl(methyl)amino]-11-hydroxy-5-methoxy-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,10R,11R,12R)-6-amino-14-[formyl(methyl)amino]-11-hydroxy-5-methoxy-10,12-dimethyl-9-propanoyloxytetradec-13-en-3-yl] propanoate?
The IUPAC name of [(E,3R,5S,6S,9R,10R,11R,12R)-6-amino-14-[formyl(methyl)amino]-11-hydroxy-5-methoxy-10,12-dimethyl-9-propanoyloxytetradec-13-en-3-yl] propanoate (CID 167130993) is [(E,3R,5S,6S,9R,10R,11R,12R)-6-amino-14-[formyl(methyl)amino]-11-hydroxy-5-methoxy-10,12-dimethyl-9-propanoyloxytetradec-13-en-3-yl] propanoate.
What is the SMILES notation for [(E,3R,5S,6S,9R,10R,11R,12R)-6-amino-14-[formyl(methyl)amino]-11-hydroxy-5-methoxy-10,12-dimethyl-9-propanoyloxytetradec-13-en-3-yl] propanoate?
The canonical SMILES for [(E,3R,5S,6S,9R,10R,11R,12R)-6-amino-14-[formyl(methyl)amino]-11-hydroxy-5-methoxy-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](O)[C@H](C)/C=C/N(C)C=O.
What is the InChIKey of [(E,3R,5S,6S,9R,10R,11R,12R)-6-amino-14-[formyl(methyl)amino]-11-hydroxy-5-methoxy-10,12-dimethyl-9-propanoyloxytetradec-13-en-3-yl] propanoate?
The InChIKey is MHWGHKUYOLFFQF-WZEGIOCJSA-N. The full InChI is InChI=1S/C25H46N2O7/c1-8-19(33-23(29)9-2)15-22(32-7)20(26)11-12-21(34-24(30)10-3)18(5)25(31)17(4)13-14-27(6)16-28/h13-14,16-22,25,31H,8-12,15,26H2,1-7H3/b14-13+/t17-,18+,19-,20+,21-,22+,25-/m1/s1.
What are the key properties of [(E,3R,5S,6S,9R,10R,11R,12R)-6-amino-14-[formyl(methyl)amino]-11-hydroxy-5-methoxy-10,12-dimethyl-9-propanoyloxytetradec-13-en-3-yl] propanoate?
[(E,3R,5S,6S,9R,10R,11R,12R)-6-amino-14-[formyl(methyl)amino]-11-hydroxy-5-methoxy-10,12-dimethyl-9-propanoyloxytetradec-13-en-3-yl] propanoate has a molecular weight of 486.65 g/mol, XLogP of 2.79, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R,5S,6S,9R,10R,11R,12R)-6-amino-14-[formyl(methyl)amino]-11-hydroxy-5-methoxy-10,12-dimethyl-9-propanoyloxytetradec-13-en-3-yl] propanoate is sourced from PubChem (CID 167130993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).