(17-amino-6,7,11,14,14,15-hexaethyl-13-formamido-9-hydroxy-3,3,6,7,10,10,11,15,18,18-decamethylnonadecan-5-yl) acetate

C44H88N2O4 — CID 91304482

IUPAC(17-amino-6,7,11,14,14,15-hexaethyl-13-formamido-9-hydroxy-3,3,6,7,10,10,11,15,18,18-decamethylnonadecan-5-yl) acetate
SMILESCCC(C)(C)CC(OC(C)=O)C(C)(CC)C(C)(CC)CC(O)C(C)(C)C(C)(CC)CC(NC=O)C(CC)(CC)C(C)(CC)CC(N)C(C)(C)C
InChIInChI=1S/C44H88N2O4/c1-20-38(12,13)30-36(50-32(8)48)43(19,24-5)41(17,22-3)29-35(49)39(14,15)40(16,21-2)28-34(46-31-47)44(25-6,26-7)42(18,23-4)27-33(45)37(9,10)11/h31,33-36,49H,20-30,45H2,1-19H3,(H,46,47)
InChIKeyGYJKWMUQBCWXNQ-UHFFFAOYSA-N
MW709.20 g/mol
LogP11.26
Rot. Bonds24

About (17-amino-6,7,11,14,14,15-hexaethyl-13-formamido-9-hydroxy-3,3,6,7,10,10,11,15,18,18-decamethylnonadecan-5-yl) acetate

(17-amino-6,7,11,14,14,15-hexaethyl-13-formamido-9-hydroxy-3,3,6,7,10,10,11,15,18,18-decamethylnonadecan-5-yl) acetate (PubChem CID 91304482) has the molecular formula C44H88N2O4 and a molecular weight of 709.20 g/mol. Its IUPAC name is (17-amino-6,7,11,14,14,15-hexaethyl-13-formamido-9-hydroxy-3,3,6,7,10,10,11,15,18,18-decamethylnonadecan-5-yl) acetate.

Molecular Properties

Compound Name(17-amino-6,7,11,14,14,15-hexaethyl-13-formamido-9-hydroxy-3,3,6,7,10,10,11,15,18,18-decamethylnonadecan-5-yl) acetate
PubChem CID91304482
Molecular FormulaC44H88N2O4
Molecular Weight709.20 g/mol
Exact Mass708.67
IUPAC Name(17-amino-6,7,11,14,14,15-hexaethyl-13-formamido-9-hydroxy-3,3,6,7,10,10,11,15,18,18-decamethylnonadecan-5-yl) acetate
SMILESCCC(C)(C)CC(OC(C)=O)C(C)(CC)C(C)(CC)CC(O)C(C)(C)C(C)(CC)CC(NC=O)C(CC)(CC)C(C)(CC)CC(N)C(C)(C)C
InChIInChI=1S/C44H88N2O4/c1-20-38(12,13)30-36(50-32(8)48)43(19,24-5)41(17,22-3)29-35(49)39(14,15)40(16,21-2)28-34(46-31-47)44(25-6,26-7)42(18,23-4)27-33(45)37(9,10)11/h31,33-36,49H,20-30,45H2,1-19H3,(H,46,47)
InChIKeyGYJKWMUQBCWXNQ-UHFFFAOYSA-N
XLogP11.26
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.20
LogP ≤ 511.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (17-amino-6,7,11,14,14,15-hexaethyl-13-formamido-9-hydroxy-3,3,6,7,10,10,11,15,18,18-decamethylnonadecan-5-yl) acetate with MolForge

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Related Compounds

(17-amino-3,6,6,7,10,10-hexaethyl-13-formamido-9-hydroxy-3,7,11,11,14,14,15,15,18,18-decamethylnonadecan-5-yl) acetate
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Frequently Asked Questions

What is the IUPAC name of (17-amino-6,7,11,14,14,15-hexaethyl-13-formamido-9-hydroxy-3,3,6,7,10,10,11,15,18,18-decamethylnonadecan-5-yl) acetate?
The IUPAC name of (17-amino-6,7,11,14,14,15-hexaethyl-13-formamido-9-hydroxy-3,3,6,7,10,10,11,15,18,18-decamethylnonadecan-5-yl) acetate (CID 91304482) is (17-amino-6,7,11,14,14,15-hexaethyl-13-formamido-9-hydroxy-3,3,6,7,10,10,11,15,18,18-decamethylnonadecan-5-yl) acetate.
What is the SMILES notation for (17-amino-6,7,11,14,14,15-hexaethyl-13-formamido-9-hydroxy-3,3,6,7,10,10,11,15,18,18-decamethylnonadecan-5-yl) acetate?
The canonical SMILES for (17-amino-6,7,11,14,14,15-hexaethyl-13-formamido-9-hydroxy-3,3,6,7,10,10,11,15,18,18-decamethylnonadecan-5-yl) acetate is CCC(C)(C)CC(OC(C)=O)C(C)(CC)C(C)(CC)CC(O)C(C)(C)C(C)(CC)CC(NC=O)C(CC)(CC)C(C)(CC)CC(N)C(C)(C)C.
What is the InChIKey of (17-amino-6,7,11,14,14,15-hexaethyl-13-formamido-9-hydroxy-3,3,6,7,10,10,11,15,18,18-decamethylnonadecan-5-yl) acetate?
The InChIKey is GYJKWMUQBCWXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H88N2O4/c1-20-38(12,13)30-36(50-32(8)48)43(19,24-5)41(17,22-3)29-35(49)39(14,15)40(16,21-2)28-34(46-31-47)44(25-6,26-7)42(18,23-4)27-33(45)37(9,10)11/h31,33-36,49H,20-30,45H2,1-19H3,(H,46,47).
What are the key properties of (17-amino-6,7,11,14,14,15-hexaethyl-13-formamido-9-hydroxy-3,3,6,7,10,10,11,15,18,18-decamethylnonadecan-5-yl) acetate?
(17-amino-6,7,11,14,14,15-hexaethyl-13-formamido-9-hydroxy-3,3,6,7,10,10,11,15,18,18-decamethylnonadecan-5-yl) acetate has a molecular weight of 709.20 g/mol, XLogP of 11.26, 24 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (17-amino-6,7,11,14,14,15-hexaethyl-13-formamido-9-hydroxy-3,3,6,7,10,10,11,15,18,18-decamethylnonadecan-5-yl) acetate is sourced from PubChem (CID 91304482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).