(1S,13R,14S,17S,19R,20R)-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-carboxamide

C26H34ClN3O4 — CID 57320858

IUPAC(1S,13R,14S,17S,19R,20R)-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-carboxamide
SMILESCC(=O)N[C@@H]1C[C@@]23Oc4c(c(C(N)=O)cc5c4CNC5=O)C[C@]2(C)[C@@H](C)CC[C@H]3C(C)(C)[C@H]1Cl
InChIInChI=1S/C26H34ClN3O4/c1-12-6-7-19-24(3,4)21(27)18(30-13(2)31)10-26(19)25(12,5)9-16-14(22(28)32)8-15-17(20(16)34-26)11-29-23(15)33/h8,12,18-19,21H,6-7,9-11H2,1-5H3,(H2,28,32)(H,29,33)(H,30,31)/t12-,18+,19-,21-,25+,26-/m0/s1
InChIKeyMBHHEDQBAJYHST-RLDBSQOKSA-N
MW488.03 g/mol
LogP3.30
Rot. Bonds2

About (1S,13R,14S,17S,19R,20R)-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-carboxamide

(1S,13R,14S,17S,19R,20R)-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-carboxamide (PubChem CID 57320858) has the molecular formula C26H34ClN3O4 and a molecular weight of 488.03 g/mol. Its IUPAC name is (1S,13R,14S,17S,19R,20R)-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-carboxamide.

Molecular Properties

Compound Name(1S,13R,14S,17S,19R,20R)-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-carboxamide
PubChem CID57320858
Molecular FormulaC26H34ClN3O4
Molecular Weight488.03 g/mol
Exact Mass487.22
IUPAC Name(1S,13R,14S,17S,19R,20R)-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-carboxamide
SMILESCC(=O)N[C@@H]1C[C@@]23Oc4c(c(C(N)=O)cc5c4CNC5=O)C[C@]2(C)[C@@H](C)CC[C@H]3C(C)(C)[C@H]1Cl
InChIInChI=1S/C26H34ClN3O4/c1-12-6-7-19-24(3,4)21(27)18(30-13(2)31)10-26(19)25(12,5)9-16-14(22(28)32)8-15-17(20(16)34-26)11-29-23(15)33/h8,12,18-19,21H,6-7,9-11H2,1-5H3,(H2,28,32)(H,29,33)(H,30,31)/t12-,18+,19-,21-,25+,26-/m0/s1
InChIKeyMBHHEDQBAJYHST-RLDBSQOKSA-N
XLogP3.30
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.03
LogP ≤ 53.30
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,19R,20R)-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-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,13R,14S,17S,19R,20R)-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-carboxamide?
The IUPAC name of (1S,13R,14S,17S,19R,20R)-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-carboxamide (CID 57320858) is (1S,13R,14S,17S,19R,20R)-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-carboxamide.
What is the SMILES notation for (1S,13R,14S,17S,19R,20R)-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-carboxamide?
The canonical SMILES for (1S,13R,14S,17S,19R,20R)-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-carboxamide is CC(=O)N[C@@H]1C[C@@]23Oc4c(c(C(N)=O)cc5c4CNC5=O)C[C@]2(C)[C@@H](C)CC[C@H]3C(C)(C)[C@H]1Cl.
What is the InChIKey of (1S,13R,14S,17S,19R,20R)-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-carboxamide?
The InChIKey is MBHHEDQBAJYHST-RLDBSQOKSA-N. The full InChI is InChI=1S/C26H34ClN3O4/c1-12-6-7-19-24(3,4)21(27)18(30-13(2)31)10-26(19)25(12,5)9-16-14(22(28)32)8-15-17(20(16)34-26)11-29-23(15)33/h8,12,18-19,21H,6-7,9-11H2,1-5H3,(H2,28,32)(H,29,33)(H,30,31)/t12-,18+,19-,21-,25+,26-/m0/s1.
What are the key properties of (1S,13R,14S,17S,19R,20R)-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-carboxamide?
(1S,13R,14S,17S,19R,20R)-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-carboxamide has a molecular weight of 488.03 g/mol, XLogP of 3.30, 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,19R,20R)-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-carboxamide is sourced from PubChem (CID 57320858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).