(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

C44H88N2O4 — CID 90761886

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

About (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

(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 (PubChem CID 90761886) has the molecular formula C44H88N2O4 and a molecular weight of 709.20 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90761886
Molecular FormulaC44H88N2O4
Molecular Weight709.20 g/mol
Exact Mass708.67
IUPAC Name(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
SMILESCCC(C)(CC)CC(OC(C)=O)C(CC)(CC)C(C)(CC)CC(O)C(CC)(CC)C(C)(C)CC(NC=O)C(C)(C)C(C)(C)CC(N)C(C)(C)C
InChIInChI=1S/C44H88N2O4/c1-20-41(18,21-2)30-36(50-32(8)48)44(25-6,26-7)42(19,22-3)29-35(49)43(23-4,24-5)39(14,15)28-34(46-31-47)40(16,17)38(12,13)27-33(45)37(9,10)11/h31,33-36,49H,20-30,45H2,1-19H3,(H,46,47)
InChIKeySSBFOKROMPJHRK-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-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 with MolForge

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Related Compounds

(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
(2-amino-8-hydroxy-2,5,5,6,6,9,9-heptamethyldecan-4-yl) acetate
CID 134314155
8-amino-2,2,5,5,6,6,9,9-octamethyldecan-4-ol
CID 142257081
[(3S,4S)-4,6,6-trihydroxy-4-methylhexan-3-yl] acetate
CID 5287445
(5-ethyl-2-hydroxy-3-methoxy-5-methylheptyl) acetate
CID 89078913
methyl (2S)-2-formamido-3,3-dimethylbutanoate
CID 89249938
N-(1-amino-2-methylpropyl)formamide
CID 74218484
(3,4-diethyl-6-hydroxy-3,4,7-trimethylnonan-2-yl) acetate
CID 146262073
[3-[8-acetyloxy-2-(2-hydroxy-3,3-dimethylbutyl)-2,3,3,6,6,7,7,10,10-nonamethylundecan-4-yl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate
CID 138526306
[(8S)-2-(2-hydroxy-3,3-dimethylbutyl)-2,3,3,6,6,7,7,10,10-nonamethyl-8-(2-oxopyrrolidin-1-yl)undecan-4-yl] acetate
CID 143884933
(2-hydroxy-2-methylhexan-3-yl) acetate
CID 140977252
(4-amino-3-ethylhexan-3-yl) acetate
CID 88621990

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 90761886) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(C)(CC)CC(OC(C)=O)C(CC)(CC)C(C)(CC)CC(O)C(CC)(CC)C(C)(C)CC(NC=O)C(C)(C)C(C)(C)CC(N)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is SSBFOKROMPJHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H88N2O4/c1-20-41(18,21-2)30-36(50-32(8)48)44(25-6,26-7)42(19,22-3)29-35(49)43(23-4,24-5)39(14,15)28-34(46-31-47)40(16,17)38(12,13)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-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?
(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 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-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 is sourced from PubChem (CID 90761886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).