(1S,13R,14S,17S,19R,20R)-20-amino-19-bromo-13,14,18,18-tetramethyl-9-nitro-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one

C23H30BrN3O4 — CID 70287998

IUPAC(1S,13R,14S,17S,19R,20R)-20-amino-19-bromo-13,14,18,18-tetramethyl-9-nitro-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one
SMILESC[C@H]1CC[C@H]2C(C)(C)[C@@H](Br)[C@H](N)C[C@]23Oc2c(cc([N+](=O)[O-])c4c2CNC4=O)C[C@]13C
InChIInChI=1S/C23H30BrN3O4/c1-11-5-6-16-21(2,3)19(24)14(25)9-23(16)22(11,4)8-12-7-15(27(29)30)17-13(18(12)31-23)10-26-20(17)28/h7,11,14,16,19H,5-6,8-10,25H2,1-4H3,(H,26,28)/t11-,14+,16-,19-,22+,23-/m0/s1
InChIKeyJJSSEBOSCVEOKI-QHYLEJCUSA-N
MW492.41 g/mol
LogP4.09
Rot. Bonds1

About (1S,13R,14S,17S,19R,20R)-20-amino-19-bromo-13,14,18,18-tetramethyl-9-nitro-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one

(1S,13R,14S,17S,19R,20R)-20-amino-19-bromo-13,14,18,18-tetramethyl-9-nitro-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one (PubChem CID 70287998) has the molecular formula C23H30BrN3O4 and a molecular weight of 492.41 g/mol. Its IUPAC name is (1S,13R,14S,17S,19R,20R)-20-amino-19-bromo-13,14,18,18-tetramethyl-9-nitro-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one.

Molecular Properties

Compound Name(1S,13R,14S,17S,19R,20R)-20-amino-19-bromo-13,14,18,18-tetramethyl-9-nitro-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one
PubChem CID70287998
Molecular FormulaC23H30BrN3O4
Molecular Weight492.41 g/mol
Exact Mass491.14
IUPAC Name(1S,13R,14S,17S,19R,20R)-20-amino-19-bromo-13,14,18,18-tetramethyl-9-nitro-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one
SMILESC[C@H]1CC[C@H]2C(C)(C)[C@@H](Br)[C@H](N)C[C@]23Oc2c(cc([N+](=O)[O-])c4c2CNC4=O)C[C@]13C
InChIInChI=1S/C23H30BrN3O4/c1-11-5-6-16-21(2,3)19(24)14(25)9-23(16)22(11,4)8-12-7-15(27(29)30)17-13(18(12)31-23)10-26-20(17)28/h7,11,14,16,19H,5-6,8-10,25H2,1-4H3,(H,26,28)/t11-,14+,16-,19-,22+,23-/m0/s1
InChIKeyJJSSEBOSCVEOKI-QHYLEJCUSA-N
XLogP4.09
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1S,13R,14S,17S,19R,20R)-20-amino-19-bromo-13,14,18,18-tetramethyl-9-nitro-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,13R,14S,17S,19R,20R)-20-amino-19-bromo-13,14,18,18-tetramethyl-9-nitro-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one?
The IUPAC name of (1S,13R,14S,17S,19R,20R)-20-amino-19-bromo-13,14,18,18-tetramethyl-9-nitro-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one (CID 70287998) is (1S,13R,14S,17S,19R,20R)-20-amino-19-bromo-13,14,18,18-tetramethyl-9-nitro-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one.
What is the SMILES notation for (1S,13R,14S,17S,19R,20R)-20-amino-19-bromo-13,14,18,18-tetramethyl-9-nitro-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one?
The canonical SMILES for (1S,13R,14S,17S,19R,20R)-20-amino-19-bromo-13,14,18,18-tetramethyl-9-nitro-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one is C[C@H]1CC[C@H]2C(C)(C)[C@@H](Br)[C@H](N)C[C@]23Oc2c(cc([N+](=O)[O-])c4c2CNC4=O)C[C@]13C.
What is the InChIKey of (1S,13R,14S,17S,19R,20R)-20-amino-19-bromo-13,14,18,18-tetramethyl-9-nitro-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one?
The InChIKey is JJSSEBOSCVEOKI-QHYLEJCUSA-N. The full InChI is InChI=1S/C23H30BrN3O4/c1-11-5-6-16-21(2,3)19(24)14(25)9-23(16)22(11,4)8-12-7-15(27(29)30)17-13(18(12)31-23)10-26-20(17)28/h7,11,14,16,19H,5-6,8-10,25H2,1-4H3,(H,26,28)/t11-,14+,16-,19-,22+,23-/m0/s1.
What are the key properties of (1S,13R,14S,17S,19R,20R)-20-amino-19-bromo-13,14,18,18-tetramethyl-9-nitro-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one?
(1S,13R,14S,17S,19R,20R)-20-amino-19-bromo-13,14,18,18-tetramethyl-9-nitro-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one has a molecular weight of 492.41 g/mol, XLogP of 4.09, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R,14S,17S,19R,20R)-20-amino-19-bromo-13,14,18,18-tetramethyl-9-nitro-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one is sourced from PubChem (CID 70287998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).