[(1S,2R,11S,12S,20S)-15-bromo-20-(4-methylphenyl)-1-nitro-19-oxa-3-thia-10-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-4,6,8,13(18),14,16-hexaen-11-yl]-(4-methylphenyl)methanone

C32H25BrN2O4S — CID 139203915

IUPAC[(1S,2R,11S,12S,20S)-15-bromo-20-(4-methylphenyl)-1-nitro-19-oxa-3-thia-10-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-4,6,8,13(18),14,16-hexaen-11-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)[C@@H]2[C@@H]3c4cc(Br)ccc4O[C@@H](c4ccc(C)cc4)[C@]3([N+](=O)[O-])[C@H]3Sc4ccccc4N23)cc1
InChIInChI=1S/C32H25BrN2O4S/c1-18-7-11-20(12-8-18)29(36)28-27-23-17-22(33)15-16-25(23)39-30(21-13-9-19(2)10-14-21)32(27,35(37)38)31-34(28)24-5-3-4-6-26(24)40-31/h3-17,27-28,30-31H,1-2H3/t27-,28-,30-,31+,32-/m0/s1
InChIKeyANADITRITXKFFO-GWUZOJNXSA-N
MW613.53 g/mol
LogP7.50
Rot. Bonds4

About [(1S,2R,11S,12S,20S)-15-bromo-20-(4-methylphenyl)-1-nitro-19-oxa-3-thia-10-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-4,6,8,13(18),14,16-hexaen-11-yl]-(4-methylphenyl)methanone

[(1S,2R,11S,12S,20S)-15-bromo-20-(4-methylphenyl)-1-nitro-19-oxa-3-thia-10-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-4,6,8,13(18),14,16-hexaen-11-yl]-(4-methylphenyl)methanone (PubChem CID 139203915) has the molecular formula C32H25BrN2O4S and a molecular weight of 613.53 g/mol. Its IUPAC name is [(1S,2R,11S,12S,20S)-15-bromo-20-(4-methylphenyl)-1-nitro-19-oxa-3-thia-10-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-4,6,8,13(18),14,16-hexaen-11-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[(1S,2R,11S,12S,20S)-15-bromo-20-(4-methylphenyl)-1-nitro-19-oxa-3-thia-10-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-4,6,8,13(18),14,16-hexaen-11-yl]-(4-methylphenyl)methanone
PubChem CID139203915
Molecular FormulaC32H25BrN2O4S
Molecular Weight613.53 g/mol
Exact Mass612.07
IUPAC Name[(1S,2R,11S,12S,20S)-15-bromo-20-(4-methylphenyl)-1-nitro-19-oxa-3-thia-10-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-4,6,8,13(18),14,16-hexaen-11-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)[C@@H]2[C@@H]3c4cc(Br)ccc4O[C@@H](c4ccc(C)cc4)[C@]3([N+](=O)[O-])[C@H]3Sc4ccccc4N23)cc1
InChIInChI=1S/C32H25BrN2O4S/c1-18-7-11-20(12-8-18)29(36)28-27-23-17-22(33)15-16-25(23)39-30(21-13-9-19(2)10-14-21)32(27,35(37)38)31-34(28)24-5-3-4-6-26(24)40-31/h3-17,27-28,30-31H,1-2H3/t27-,28-,30-,31+,32-/m0/s1
InChIKeyANADITRITXKFFO-GWUZOJNXSA-N
XLogP7.50
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.53
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2R,11S,12S,20S)-15-bromo-20-(4-methylphenyl)-1-nitro-19-oxa-3-thia-10-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-4,6,8,13(18),14,16-hexaen-11-yl]-(4-methylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,11S,12S,20S)-15-bromo-20-(4-methylphenyl)-1-nitro-19-oxa-3-thia-10-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-4,6,8,13(18),14,16-hexaen-11-yl]-(4-methylphenyl)methanone?
The IUPAC name of [(1S,2R,11S,12S,20S)-15-bromo-20-(4-methylphenyl)-1-nitro-19-oxa-3-thia-10-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-4,6,8,13(18),14,16-hexaen-11-yl]-(4-methylphenyl)methanone (CID 139203915) is [(1S,2R,11S,12S,20S)-15-bromo-20-(4-methylphenyl)-1-nitro-19-oxa-3-thia-10-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-4,6,8,13(18),14,16-hexaen-11-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [(1S,2R,11S,12S,20S)-15-bromo-20-(4-methylphenyl)-1-nitro-19-oxa-3-thia-10-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-4,6,8,13(18),14,16-hexaen-11-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [(1S,2R,11S,12S,20S)-15-bromo-20-(4-methylphenyl)-1-nitro-19-oxa-3-thia-10-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-4,6,8,13(18),14,16-hexaen-11-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)[C@@H]2[C@@H]3c4cc(Br)ccc4O[C@@H](c4ccc(C)cc4)[C@]3([N+](=O)[O-])[C@H]3Sc4ccccc4N23)cc1.
What is the InChIKey of [(1S,2R,11S,12S,20S)-15-bromo-20-(4-methylphenyl)-1-nitro-19-oxa-3-thia-10-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-4,6,8,13(18),14,16-hexaen-11-yl]-(4-methylphenyl)methanone?
The InChIKey is ANADITRITXKFFO-GWUZOJNXSA-N. The full InChI is InChI=1S/C32H25BrN2O4S/c1-18-7-11-20(12-8-18)29(36)28-27-23-17-22(33)15-16-25(23)39-30(21-13-9-19(2)10-14-21)32(27,35(37)38)31-34(28)24-5-3-4-6-26(24)40-31/h3-17,27-28,30-31H,1-2H3/t27-,28-,30-,31+,32-/m0/s1.
What are the key properties of [(1S,2R,11S,12S,20S)-15-bromo-20-(4-methylphenyl)-1-nitro-19-oxa-3-thia-10-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-4,6,8,13(18),14,16-hexaen-11-yl]-(4-methylphenyl)methanone?
[(1S,2R,11S,12S,20S)-15-bromo-20-(4-methylphenyl)-1-nitro-19-oxa-3-thia-10-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-4,6,8,13(18),14,16-hexaen-11-yl]-(4-methylphenyl)methanone has a molecular weight of 613.53 g/mol, XLogP of 7.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,11S,12S,20S)-15-bromo-20-(4-methylphenyl)-1-nitro-19-oxa-3-thia-10-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-4,6,8,13(18),14,16-hexaen-11-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 139203915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).