(4R,5R,6S,7S)-5,6,7-triacetyl-3,4,5,6,7-pentahydroxyhexadecane-2,8,9-trione

C22H34O11 — CID 87591557

IUPAC(4R,5R,6S,7S)-5,6,7-triacetyl-3,4,5,6,7-pentahydroxyhexadecane-2,8,9-trione
SMILESCCCCCCCC(=O)C(=O)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@H](O)C(O)C(C)=O
InChIInChI=1S/C22H34O11/c1-6-7-8-9-10-11-16(27)18(29)20(31,13(3)24)22(33,15(5)26)21(32,14(4)25)19(30)17(28)12(2)23/h17,19,28,30-33H,6-11H2,1-5H3/t17?,19-,20+,21-,22-/m1/s1
InChIKeyBXGCWTYHXORKAO-UAHLEYORSA-N
MW474.50 g/mol
LogP-1.24
Rot. Bonds16

About (4R,5R,6S,7S)-5,6,7-triacetyl-3,4,5,6,7-pentahydroxyhexadecane-2,8,9-trione

(4R,5R,6S,7S)-5,6,7-triacetyl-3,4,5,6,7-pentahydroxyhexadecane-2,8,9-trione (PubChem CID 87591557) has the molecular formula C22H34O11 and a molecular weight of 474.50 g/mol. Its IUPAC name is (4R,5R,6S,7S)-5,6,7-triacetyl-3,4,5,6,7-pentahydroxyhexadecane-2,8,9-trione.

Molecular Properties

Compound Name(4R,5R,6S,7S)-5,6,7-triacetyl-3,4,5,6,7-pentahydroxyhexadecane-2,8,9-trione
PubChem CID87591557
Molecular FormulaC22H34O11
Molecular Weight474.50 g/mol
Exact Mass474.21
IUPAC Name(4R,5R,6S,7S)-5,6,7-triacetyl-3,4,5,6,7-pentahydroxyhexadecane-2,8,9-trione
SMILESCCCCCCCC(=O)C(=O)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@H](O)C(O)C(C)=O
InChIInChI=1S/C22H34O11/c1-6-7-8-9-10-11-16(27)18(29)20(31,13(3)24)22(33,15(5)26)21(32,14(4)25)19(30)17(28)12(2)23/h17,19,28,30-33H,6-11H2,1-5H3/t17?,19-,20+,21-,22-/m1/s1
InChIKeyBXGCWTYHXORKAO-UAHLEYORSA-N
XLogP-1.24
TPSA203.57 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.50
LogP ≤ 5-1.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,6S,7S)-5,6,7-triacetyl-3,4,5,6,7-pentahydroxyhexadecane-2,8,9-trione?
The IUPAC name of (4R,5R,6S,7S)-5,6,7-triacetyl-3,4,5,6,7-pentahydroxyhexadecane-2,8,9-trione (CID 87591557) is (4R,5R,6S,7S)-5,6,7-triacetyl-3,4,5,6,7-pentahydroxyhexadecane-2,8,9-trione.
What is the SMILES notation for (4R,5R,6S,7S)-5,6,7-triacetyl-3,4,5,6,7-pentahydroxyhexadecane-2,8,9-trione?
The canonical SMILES for (4R,5R,6S,7S)-5,6,7-triacetyl-3,4,5,6,7-pentahydroxyhexadecane-2,8,9-trione is CCCCCCCC(=O)C(=O)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@H](O)C(O)C(C)=O.
What is the InChIKey of (4R,5R,6S,7S)-5,6,7-triacetyl-3,4,5,6,7-pentahydroxyhexadecane-2,8,9-trione?
The InChIKey is BXGCWTYHXORKAO-UAHLEYORSA-N. The full InChI is InChI=1S/C22H34O11/c1-6-7-8-9-10-11-16(27)18(29)20(31,13(3)24)22(33,15(5)26)21(32,14(4)25)19(30)17(28)12(2)23/h17,19,28,30-33H,6-11H2,1-5H3/t17?,19-,20+,21-,22-/m1/s1.
What are the key properties of (4R,5R,6S,7S)-5,6,7-triacetyl-3,4,5,6,7-pentahydroxyhexadecane-2,8,9-trione?
(4R,5R,6S,7S)-5,6,7-triacetyl-3,4,5,6,7-pentahydroxyhexadecane-2,8,9-trione has a molecular weight of 474.50 g/mol, XLogP of -1.24, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6S,7S)-5,6,7-triacetyl-3,4,5,6,7-pentahydroxyhexadecane-2,8,9-trione is sourced from PubChem (CID 87591557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).