(1S,13R,14S,17S)-20-acetamido-19-chloro-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-10-carboxylic acid

C26H33ClN2O5 — CID 70286913

IUPAC(1S,13R,14S,17S)-20-acetamido-19-chloro-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-10-carboxylic acid
SMILESCC(=O)NC1C[C@@]23Oc4c(c(C(=O)O)cc5c4CNC5=O)C[C@]2(C)[C@@H](C)CC[C@H]3C(C)(C)C1Cl
InChIInChI=1S/C26H33ClN2O5/c1-12-6-7-19-24(3,4)21(27)18(29-13(2)30)10-26(19)25(12,5)9-16-15(23(32)33)8-14-17(20(16)34-26)11-28-22(14)31/h8,12,18-19,21H,6-7,9-11H2,1-5H3,(H,28,31)(H,29,30)(H,32,33)/t12-,18?,19-,21?,25+,26-/m0/s1
InChIKeyVMIOMFDKVHCDCS-OSRPITTLSA-N
MW489.01 g/mol
LogP3.90
Rot. Bonds2

About (1S,13R,14S,17S)-20-acetamido-19-chloro-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-10-carboxylic acid

(1S,13R,14S,17S)-20-acetamido-19-chloro-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-10-carboxylic acid (PubChem CID 70286913) has the molecular formula C26H33ClN2O5 and a molecular weight of 489.01 g/mol. Its IUPAC name is (1S,13R,14S,17S)-20-acetamido-19-chloro-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-10-carboxylic acid.

Molecular Properties

Compound Name(1S,13R,14S,17S)-20-acetamido-19-chloro-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-10-carboxylic acid
PubChem CID70286913
Molecular FormulaC26H33ClN2O5
Molecular Weight489.01 g/mol
Exact Mass488.21
IUPAC Name(1S,13R,14S,17S)-20-acetamido-19-chloro-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-10-carboxylic acid
SMILESCC(=O)NC1C[C@@]23Oc4c(c(C(=O)O)cc5c4CNC5=O)C[C@]2(C)[C@@H](C)CC[C@H]3C(C)(C)C1Cl
InChIInChI=1S/C26H33ClN2O5/c1-12-6-7-19-24(3,4)21(27)18(29-13(2)30)10-26(19)25(12,5)9-16-15(23(32)33)8-14-17(20(16)34-26)11-28-22(14)31/h8,12,18-19,21H,6-7,9-11H2,1-5H3,(H,28,31)(H,29,30)(H,32,33)/t12-,18?,19-,21?,25+,26-/m0/s1
InChIKeyVMIOMFDKVHCDCS-OSRPITTLSA-N
XLogP3.90
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.01
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,13R,14S,17S)-20-acetamido-19-chloro-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-10-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,13R,14S,17S)-20-acetamido-19-chloro-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-10-carboxylic acid?
The IUPAC name of (1S,13R,14S,17S)-20-acetamido-19-chloro-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-10-carboxylic acid (CID 70286913) is (1S,13R,14S,17S)-20-acetamido-19-chloro-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-10-carboxylic acid.
What is the SMILES notation for (1S,13R,14S,17S)-20-acetamido-19-chloro-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-10-carboxylic acid?
The canonical SMILES for (1S,13R,14S,17S)-20-acetamido-19-chloro-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-10-carboxylic acid is CC(=O)NC1C[C@@]23Oc4c(c(C(=O)O)cc5c4CNC5=O)C[C@]2(C)[C@@H](C)CC[C@H]3C(C)(C)C1Cl.
What is the InChIKey of (1S,13R,14S,17S)-20-acetamido-19-chloro-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-10-carboxylic acid?
The InChIKey is VMIOMFDKVHCDCS-OSRPITTLSA-N. The full InChI is InChI=1S/C26H33ClN2O5/c1-12-6-7-19-24(3,4)21(27)18(29-13(2)30)10-26(19)25(12,5)9-16-15(23(32)33)8-14-17(20(16)34-26)11-28-22(14)31/h8,12,18-19,21H,6-7,9-11H2,1-5H3,(H,28,31)(H,29,30)(H,32,33)/t12-,18?,19-,21?,25+,26-/m0/s1.
What are the key properties of (1S,13R,14S,17S)-20-acetamido-19-chloro-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-10-carboxylic acid?
(1S,13R,14S,17S)-20-acetamido-19-chloro-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-10-carboxylic acid has a molecular weight of 489.01 g/mol, XLogP of 3.90, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R,14S,17S)-20-acetamido-19-chloro-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-10-carboxylic acid is sourced from PubChem (CID 70286913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).