methyl (1S,13R,14S,17S,19R)-20-amino-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-carboxylate

C25H33ClN2O4 — CID 57121398

IUPACmethyl (1S,13R,14S,17S,19R)-20-amino-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-carboxylate
SMILESCOC(=O)c1cc2c(c3c1C[C@]1(C)[C@@H](C)CC[C@H]4C(C)(C)[C@@H](Cl)C(N)C[C@]41O3)CNC2=O
InChIInChI=1S/C25H33ClN2O4/c1-12-6-7-18-23(2,3)20(26)17(27)10-25(18)24(12,4)9-15-14(22(30)31-5)8-13-16(19(15)32-25)11-28-21(13)29/h8,12,17-18,20H,6-7,9-11,27H2,1-5H3,(H,28,29)/t12-,17?,18-,20-,24+,25-/m0/s1
InChIKeySIYOSZIKDWXHNL-CDZSOSPFSA-N
MW461.00 g/mol
LogP3.81
Rot. Bonds1

About methyl (1S,13R,14S,17S,19R)-20-amino-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-carboxylate

methyl (1S,13R,14S,17S,19R)-20-amino-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-carboxylate (PubChem CID 57121398) has the molecular formula C25H33ClN2O4 and a molecular weight of 461.00 g/mol. Its IUPAC name is methyl (1S,13R,14S,17S,19R)-20-amino-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-carboxylate.

Molecular Properties

Compound Namemethyl (1S,13R,14S,17S,19R)-20-amino-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-carboxylate
PubChem CID57121398
Molecular FormulaC25H33ClN2O4
Molecular Weight461.00 g/mol
Exact Mass460.21
IUPAC Namemethyl (1S,13R,14S,17S,19R)-20-amino-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-carboxylate
SMILESCOC(=O)c1cc2c(c3c1C[C@]1(C)[C@@H](C)CC[C@H]4C(C)(C)[C@@H](Cl)C(N)C[C@]41O3)CNC2=O
InChIInChI=1S/C25H33ClN2O4/c1-12-6-7-18-23(2,3)20(26)17(27)10-25(18)24(12,4)9-15-14(22(30)31-5)8-13-16(19(15)32-25)11-28-21(13)29/h8,12,17-18,20H,6-7,9-11,27H2,1-5H3,(H,28,29)/t12-,17?,18-,20-,24+,25-/m0/s1
InChIKeySIYOSZIKDWXHNL-CDZSOSPFSA-N
XLogP3.81
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.00
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,13R,14S,17S,19R)-20-amino-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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,13R,14S,17S,19R)-20-amino-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-carboxylate?
The IUPAC name of methyl (1S,13R,14S,17S,19R)-20-amino-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-carboxylate (CID 57121398) is methyl (1S,13R,14S,17S,19R)-20-amino-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-carboxylate.
What is the SMILES notation for methyl (1S,13R,14S,17S,19R)-20-amino-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-carboxylate?
The canonical SMILES for methyl (1S,13R,14S,17S,19R)-20-amino-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-carboxylate is COC(=O)c1cc2c(c3c1C[C@]1(C)[C@@H](C)CC[C@H]4C(C)(C)[C@@H](Cl)C(N)C[C@]41O3)CNC2=O.
What is the InChIKey of methyl (1S,13R,14S,17S,19R)-20-amino-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-carboxylate?
The InChIKey is SIYOSZIKDWXHNL-CDZSOSPFSA-N. The full InChI is InChI=1S/C25H33ClN2O4/c1-12-6-7-18-23(2,3)20(26)17(27)10-25(18)24(12,4)9-15-14(22(30)31-5)8-13-16(19(15)32-25)11-28-21(13)29/h8,12,17-18,20H,6-7,9-11,27H2,1-5H3,(H,28,29)/t12-,17?,18-,20-,24+,25-/m0/s1.
What are the key properties of methyl (1S,13R,14S,17S,19R)-20-amino-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-carboxylate?
methyl (1S,13R,14S,17S,19R)-20-amino-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-carboxylate has a molecular weight of 461.00 g/mol, XLogP of 3.81, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,13R,14S,17S,19R)-20-amino-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-carboxylate is sourced from PubChem (CID 57121398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).