N-[(2S,6R,8S,12R)-14-acetyl-7-methyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide

C22H17NO8 — CID 12022153

IUPACN-[(2S,6R,8S,12R)-14-acetyl-7-methyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide
SMILESCC(=O)C1=CC2(NC(=O)c3ccccc3)[C@@H]3C(=O)OC(=O)[C@@H]3C1(C)[C@@H]1C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C22H17NO8/c1-9(24)11-8-22(23-16(25)10-6-4-3-5-7-10)14-12(17(26)30-19(14)28)21(11,2)13-15(22)20(29)31-18(13)27/h3-8,12-15H,1-2H3,(H,23,25)/t12-,13+,14+,15-,21?,22?
InChIKeyRVECICDQJJCCSK-WSUJKWHESA-N
MW423.38 g/mol
LogP0.34
Rot. Bonds3

About N-[(2S,6R,8S,12R)-14-acetyl-7-methyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide

N-[(2S,6R,8S,12R)-14-acetyl-7-methyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide (PubChem CID 12022153) has the molecular formula C22H17NO8 and a molecular weight of 423.38 g/mol. Its IUPAC name is N-[(2S,6R,8S,12R)-14-acetyl-7-methyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide.

Molecular Properties

Compound NameN-[(2S,6R,8S,12R)-14-acetyl-7-methyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide
PubChem CID12022153
Molecular FormulaC22H17NO8
Molecular Weight423.38 g/mol
Exact Mass423.10
IUPAC NameN-[(2S,6R,8S,12R)-14-acetyl-7-methyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide
SMILESCC(=O)C1=CC2(NC(=O)c3ccccc3)[C@@H]3C(=O)OC(=O)[C@@H]3C1(C)[C@@H]1C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C22H17NO8/c1-9(24)11-8-22(23-16(25)10-6-4-3-5-7-10)14-12(17(26)30-19(14)28)21(11,2)13-15(22)20(29)31-18(13)27/h3-8,12-15H,1-2H3,(H,23,25)/t12-,13+,14+,15-,21?,22?
InChIKeyRVECICDQJJCCSK-WSUJKWHESA-N
XLogP0.34
TPSA132.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(2S,6R,8S,12R)-14-acetyl-7-methyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide with MolForge

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Related Compounds

N-(14-acetyl-4,10-diethyl-7-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl)benzamide
CID 102473869
N-[(2S,6R,8S,12R)-7-methyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide
CID 12022149
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Frequently Asked Questions

What is the IUPAC name of N-[(2S,6R,8S,12R)-14-acetyl-7-methyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide?
The IUPAC name of N-[(2S,6R,8S,12R)-14-acetyl-7-methyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide (CID 12022153) is N-[(2S,6R,8S,12R)-14-acetyl-7-methyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide.
What is the SMILES notation for N-[(2S,6R,8S,12R)-14-acetyl-7-methyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide?
The canonical SMILES for N-[(2S,6R,8S,12R)-14-acetyl-7-methyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide is CC(=O)C1=CC2(NC(=O)c3ccccc3)[C@@H]3C(=O)OC(=O)[C@@H]3C1(C)[C@@H]1C(=O)OC(=O)[C@@H]12.
What is the InChIKey of N-[(2S,6R,8S,12R)-14-acetyl-7-methyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide?
The InChIKey is RVECICDQJJCCSK-WSUJKWHESA-N. The full InChI is InChI=1S/C22H17NO8/c1-9(24)11-8-22(23-16(25)10-6-4-3-5-7-10)14-12(17(26)30-19(14)28)21(11,2)13-15(22)20(29)31-18(13)27/h3-8,12-15H,1-2H3,(H,23,25)/t12-,13+,14+,15-,21?,22?.
What are the key properties of N-[(2S,6R,8S,12R)-14-acetyl-7-methyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide?
N-[(2S,6R,8S,12R)-14-acetyl-7-methyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide has a molecular weight of 423.38 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,6R,8S,12R)-14-acetyl-7-methyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide is sourced from PubChem (CID 12022153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).