2,16-diamino-8-(2,6-dimethylheptanoyl)-8,9,10-trihydroxy-4,6,12,14-tetramethylheptadecane-7,11-dione

C30H58N2O6 — CID 153393610

IUPAC2,16-diamino-8-(2,6-dimethylheptanoyl)-8,9,10-trihydroxy-4,6,12,14-tetramethylheptadecane-7,11-dione
SMILESCC(C)CCCC(C)C(=O)C(O)(C(=O)C(C)CC(C)CC(C)N)C(O)C(O)C(=O)C(C)CC(C)CC(C)N
InChIInChI=1S/C30H58N2O6/c1-17(2)11-10-12-20(5)27(35)30(38,28(36)22(7)14-19(4)16-24(9)32)29(37)26(34)25(33)21(6)13-18(3)15-23(8)31/h17-24,26,29,34,37-38H,10-16,31-32H2,1-9H3
InChIKeyOSEYZIKWLNRQMJ-UHFFFAOYSA-N
MW542.80 g/mol
LogP3.41
Rot. Bonds20

About 2,16-diamino-8-(2,6-dimethylheptanoyl)-8,9,10-trihydroxy-4,6,12,14-tetramethylheptadecane-7,11-dione

2,16-diamino-8-(2,6-dimethylheptanoyl)-8,9,10-trihydroxy-4,6,12,14-tetramethylheptadecane-7,11-dione (PubChem CID 153393610) has the molecular formula C30H58N2O6 and a molecular weight of 542.80 g/mol. Its IUPAC name is 2,16-diamino-8-(2,6-dimethylheptanoyl)-8,9,10-trihydroxy-4,6,12,14-tetramethylheptadecane-7,11-dione.

Molecular Properties

Compound Name2,16-diamino-8-(2,6-dimethylheptanoyl)-8,9,10-trihydroxy-4,6,12,14-tetramethylheptadecane-7,11-dione
PubChem CID153393610
Molecular FormulaC30H58N2O6
Molecular Weight542.80 g/mol
Exact Mass542.43
IUPAC Name2,16-diamino-8-(2,6-dimethylheptanoyl)-8,9,10-trihydroxy-4,6,12,14-tetramethylheptadecane-7,11-dione
SMILESCC(C)CCCC(C)C(=O)C(O)(C(=O)C(C)CC(C)CC(C)N)C(O)C(O)C(=O)C(C)CC(C)CC(C)N
InChIInChI=1S/C30H58N2O6/c1-17(2)11-10-12-20(5)27(35)30(38,28(36)22(7)14-19(4)16-24(9)32)29(37)26(34)25(33)21(6)13-18(3)15-23(8)31/h17-24,26,29,34,37-38H,10-16,31-32H2,1-9H3
InChIKeyOSEYZIKWLNRQMJ-UHFFFAOYSA-N
XLogP3.41
TPSA163.94 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.80
LogP ≤ 53.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,16-diamino-8-(2,6-dimethylheptanoyl)-8,9,10-trihydroxy-4,6,12,14-tetramethylheptadecane-7,11-dione?
The IUPAC name of 2,16-diamino-8-(2,6-dimethylheptanoyl)-8,9,10-trihydroxy-4,6,12,14-tetramethylheptadecane-7,11-dione (CID 153393610) is 2,16-diamino-8-(2,6-dimethylheptanoyl)-8,9,10-trihydroxy-4,6,12,14-tetramethylheptadecane-7,11-dione.
What is the SMILES notation for 2,16-diamino-8-(2,6-dimethylheptanoyl)-8,9,10-trihydroxy-4,6,12,14-tetramethylheptadecane-7,11-dione?
The canonical SMILES for 2,16-diamino-8-(2,6-dimethylheptanoyl)-8,9,10-trihydroxy-4,6,12,14-tetramethylheptadecane-7,11-dione is CC(C)CCCC(C)C(=O)C(O)(C(=O)C(C)CC(C)CC(C)N)C(O)C(O)C(=O)C(C)CC(C)CC(C)N.
What is the InChIKey of 2,16-diamino-8-(2,6-dimethylheptanoyl)-8,9,10-trihydroxy-4,6,12,14-tetramethylheptadecane-7,11-dione?
The InChIKey is OSEYZIKWLNRQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58N2O6/c1-17(2)11-10-12-20(5)27(35)30(38,28(36)22(7)14-19(4)16-24(9)32)29(37)26(34)25(33)21(6)13-18(3)15-23(8)31/h17-24,26,29,34,37-38H,10-16,31-32H2,1-9H3.
What are the key properties of 2,16-diamino-8-(2,6-dimethylheptanoyl)-8,9,10-trihydroxy-4,6,12,14-tetramethylheptadecane-7,11-dione?
2,16-diamino-8-(2,6-dimethylheptanoyl)-8,9,10-trihydroxy-4,6,12,14-tetramethylheptadecane-7,11-dione has a molecular weight of 542.80 g/mol, XLogP of 3.41, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,16-diamino-8-(2,6-dimethylheptanoyl)-8,9,10-trihydroxy-4,6,12,14-tetramethylheptadecane-7,11-dione is sourced from PubChem (CID 153393610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).