10-amino-1-(4,5-dihydroxy-3-propan-2-yl-6-propan-2-yloxyoxan-2-yl)decan-1-one;6-(butylamino)-1-(4,5-dihydroxy-3-propan-2-yl-6-propan-2-yloxyoxan-2-yl)hexan-1-one

C42H82N2O10 — CID 158349815

IUPAC10-amino-1-(4,5-dihydroxy-3-propan-2-yl-6-propan-2-yloxyoxan-2-yl)decan-1-one;6-(butylamino)-1-(4,5-dihydroxy-3-propan-2-yl-6-propan-2-yloxyoxan-2-yl)hexan-1-one
SMILESCC(C)OC1OC(C(=O)CCCCCCCCCN)C(C(C)C)C(O)C1O.CCCCNCCCCCC(=O)C1OC(OC(C)C)C(O)C(O)C1C(C)C
InChIInChI=1S/2C21H41NO5/c1-14(2)17-18(24)19(25)21(26-15(3)4)27-20(17)16(23)12-10-8-6-5-7-9-11-13-22;1-6-7-12-22-13-10-8-9-11-16(23)20-17(14(2)3)18(24)19(25)21(27-20)26-15(4)5/h14-15,17-21,24-25H,5-13,22H2,1-4H3;14-15,17-22,24-25H,6-13H2,1-5H3
InChIKeyGSEFKDMHHQRGAD-UHFFFAOYSA-N
MW775.12 g/mol
LogP5.43
Rot. Bonds26

About 10-amino-1-(4,5-dihydroxy-3-propan-2-yl-6-propan-2-yloxyoxan-2-yl)decan-1-one;6-(butylamino)-1-(4,5-dihydroxy-3-propan-2-yl-6-propan-2-yloxyoxan-2-yl)hexan-1-one

10-amino-1-(4,5-dihydroxy-3-propan-2-yl-6-propan-2-yloxyoxan-2-yl)decan-1-one;6-(butylamino)-1-(4,5-dihydroxy-3-propan-2-yl-6-propan-2-yloxyoxan-2-yl)hexan-1-one (PubChem CID 158349815) has the molecular formula C42H82N2O10 and a molecular weight of 775.12 g/mol. Its IUPAC name is 10-amino-1-(4,5-dihydroxy-3-propan-2-yl-6-propan-2-yloxyoxan-2-yl)decan-1-one;6-(butylamino)-1-(4,5-dihydroxy-3-propan-2-yl-6-propan-2-yloxyoxan-2-yl)hexan-1-one.

Molecular Properties

Compound Name10-amino-1-(4,5-dihydroxy-3-propan-2-yl-6-propan-2-yloxyoxan-2-yl)decan-1-one;6-(butylamino)-1-(4,5-dihydroxy-3-propan-2-yl-6-propan-2-yloxyoxan-2-yl)hexan-1-one
PubChem CID158349815
Molecular FormulaC42H82N2O10
Molecular Weight775.12 g/mol
Exact Mass774.60
IUPAC Name10-amino-1-(4,5-dihydroxy-3-propan-2-yl-6-propan-2-yloxyoxan-2-yl)decan-1-one;6-(butylamino)-1-(4,5-dihydroxy-3-propan-2-yl-6-propan-2-yloxyoxan-2-yl)hexan-1-one
SMILESCC(C)OC1OC(C(=O)CCCCCCCCCN)C(C(C)C)C(O)C1O.CCCCNCCCCCC(=O)C1OC(OC(C)C)C(O)C(O)C1C(C)C
InChIInChI=1S/2C21H41NO5/c1-14(2)17-18(24)19(25)21(26-15(3)4)27-20(17)16(23)12-10-8-6-5-7-9-11-13-22;1-6-7-12-22-13-10-8-9-11-16(23)20-17(14(2)3)18(24)19(25)21(27-20)26-15(4)5/h14-15,17-21,24-25H,5-13,22H2,1-4H3;14-15,17-22,24-25H,6-13H2,1-5H3
InChIKeyGSEFKDMHHQRGAD-UHFFFAOYSA-N
XLogP5.43
TPSA190.03 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms54
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500775.12
LogP ≤ 55.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 10-amino-1-(4,5-dihydroxy-3-propan-2-yl-6-propan-2-yloxyoxan-2-yl)decan-1-one;6-(butylamino)-1-(4,5-dihydroxy-3-propan-2-yl-6-propan-2-yloxyoxan-2-yl)hexan-1-one with MolForge

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Related Compounds

[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl hexadecanoate
CID 18650132
dodecyl 6-(5-aminopentylamino)hexanoate
CID 58105631
N'-butyloctadecane-1,18-diamine
CID 19427141
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl octadeca-9,12-dienoate
CID 54285262
N'-[2-(6-aminohexylamino)ethyl]hexane-1,6-diamine;azane;platinum;bis(tetradecanoate)
CID 24969473
heptyl 4-(6-aminohexylamino)butanoate
CID 175415497
1-[(2S,3R)-3-propan-2-yloxiran-2-yl]nonan-1-one
CID 15835896
methyl (3R,4R,6S)-4,5-dihydroxy-3,6-di(propan-2-yloxy)oxane-2-carboxylate
CID 159449043
hexan-1-amine;N-hexylhexan-1-amine
CID 118077352
N'-dodecylheptane-1,7-diamine
CID 122537296
heptan-1-amine;N-nonylnonan-1-amine
CID 175163208
N'-pentyltridecane-1,13-diamine
CID 174397381

Frequently Asked Questions

What is the IUPAC name of 10-amino-1-(4,5-dihydroxy-3-propan-2-yl-6-propan-2-yloxyoxan-2-yl)decan-1-one;6-(butylamino)-1-(4,5-dihydroxy-3-propan-2-yl-6-propan-2-yloxyoxan-2-yl)hexan-1-one?
The IUPAC name of 10-amino-1-(4,5-dihydroxy-3-propan-2-yl-6-propan-2-yloxyoxan-2-yl)decan-1-one;6-(butylamino)-1-(4,5-dihydroxy-3-propan-2-yl-6-propan-2-yloxyoxan-2-yl)hexan-1-one (CID 158349815) is 10-amino-1-(4,5-dihydroxy-3-propan-2-yl-6-propan-2-yloxyoxan-2-yl)decan-1-one;6-(butylamino)-1-(4,5-dihydroxy-3-propan-2-yl-6-propan-2-yloxyoxan-2-yl)hexan-1-one.
What is the SMILES notation for 10-amino-1-(4,5-dihydroxy-3-propan-2-yl-6-propan-2-yloxyoxan-2-yl)decan-1-one;6-(butylamino)-1-(4,5-dihydroxy-3-propan-2-yl-6-propan-2-yloxyoxan-2-yl)hexan-1-one?
The canonical SMILES for 10-amino-1-(4,5-dihydroxy-3-propan-2-yl-6-propan-2-yloxyoxan-2-yl)decan-1-one;6-(butylamino)-1-(4,5-dihydroxy-3-propan-2-yl-6-propan-2-yloxyoxan-2-yl)hexan-1-one is CC(C)OC1OC(C(=O)CCCCCCCCCN)C(C(C)C)C(O)C1O.CCCCNCCCCCC(=O)C1OC(OC(C)C)C(O)C(O)C1C(C)C.
What is the InChIKey of 10-amino-1-(4,5-dihydroxy-3-propan-2-yl-6-propan-2-yloxyoxan-2-yl)decan-1-one;6-(butylamino)-1-(4,5-dihydroxy-3-propan-2-yl-6-propan-2-yloxyoxan-2-yl)hexan-1-one?
The InChIKey is GSEFKDMHHQRGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H41NO5/c1-14(2)17-18(24)19(25)21(26-15(3)4)27-20(17)16(23)12-10-8-6-5-7-9-11-13-22;1-6-7-12-22-13-10-8-9-11-16(23)20-17(14(2)3)18(24)19(25)21(27-20)26-15(4)5/h14-15,17-21,24-25H,5-13,22H2,1-4H3;14-15,17-22,24-25H,6-13H2,1-5H3.
What are the key properties of 10-amino-1-(4,5-dihydroxy-3-propan-2-yl-6-propan-2-yloxyoxan-2-yl)decan-1-one;6-(butylamino)-1-(4,5-dihydroxy-3-propan-2-yl-6-propan-2-yloxyoxan-2-yl)hexan-1-one?
10-amino-1-(4,5-dihydroxy-3-propan-2-yl-6-propan-2-yloxyoxan-2-yl)decan-1-one;6-(butylamino)-1-(4,5-dihydroxy-3-propan-2-yl-6-propan-2-yloxyoxan-2-yl)hexan-1-one has a molecular weight of 775.12 g/mol, XLogP of 5.43, 26 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 10-amino-1-(4,5-dihydroxy-3-propan-2-yl-6-propan-2-yloxyoxan-2-yl)decan-1-one;6-(butylamino)-1-(4,5-dihydroxy-3-propan-2-yl-6-propan-2-yloxyoxan-2-yl)hexan-1-one is sourced from PubChem (CID 158349815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).