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

C24H31ClN2O5 — CID 70288523

IUPAC(1S,13R,14S,17S)-19-chloro-20-methoxy-13,14,18,18-tetramethyl-10-nitro-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one
SMILESCOC1C[C@@]23Oc4c5c(cc([N+](=O)[O-])c4C[C@]2(C)[C@@H](C)CC[C@H]3C(C)(C)C1Cl)C(=O)NC5
InChIInChI=1S/C24H31ClN2O5/c1-12-6-7-18-22(2,3)20(25)17(31-5)10-24(18)23(12,4)9-14-16(27(29)30)8-13-15(19(14)32-24)11-26-21(13)28/h8,12,17-18,20H,6-7,9-11H2,1-5H3,(H,26,28)/t12-,17?,18-,20?,23+,24-/m0/s1
InChIKeyFEEHTHMUPKWDEI-SGHCETCCSA-N
MW462.97 g/mol
LogP4.62
Rot. Bonds2

About (1S,13R,14S,17S)-19-chloro-20-methoxy-13,14,18,18-tetramethyl-10-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)-19-chloro-20-methoxy-13,14,18,18-tetramethyl-10-nitro-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one (PubChem CID 70288523) has the molecular formula C24H31ClN2O5 and a molecular weight of 462.97 g/mol. Its IUPAC name is (1S,13R,14S,17S)-19-chloro-20-methoxy-13,14,18,18-tetramethyl-10-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)-19-chloro-20-methoxy-13,14,18,18-tetramethyl-10-nitro-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one
PubChem CID70288523
Molecular FormulaC24H31ClN2O5
Molecular Weight462.97 g/mol
Exact Mass462.19
IUPAC Name(1S,13R,14S,17S)-19-chloro-20-methoxy-13,14,18,18-tetramethyl-10-nitro-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one
SMILESCOC1C[C@@]23Oc4c5c(cc([N+](=O)[O-])c4C[C@]2(C)[C@@H](C)CC[C@H]3C(C)(C)C1Cl)C(=O)NC5
InChIInChI=1S/C24H31ClN2O5/c1-12-6-7-18-22(2,3)20(25)17(31-5)10-24(18)23(12,4)9-14-16(27(29)30)8-13-15(19(14)32-24)11-26-21(13)28/h8,12,17-18,20H,6-7,9-11H2,1-5H3,(H,26,28)/t12-,17?,18-,20?,23+,24-/m0/s1
InChIKeyFEEHTHMUPKWDEI-SGHCETCCSA-N
XLogP4.62
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.97
LogP ≤ 54.62
H-Bond Donors ≤ 51
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)-19-chloro-20-methoxy-13,14,18,18-tetramethyl-10-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)-19-chloro-20-methoxy-13,14,18,18-tetramethyl-10-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)-19-chloro-20-methoxy-13,14,18,18-tetramethyl-10-nitro-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one (CID 70288523) is (1S,13R,14S,17S)-19-chloro-20-methoxy-13,14,18,18-tetramethyl-10-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)-19-chloro-20-methoxy-13,14,18,18-tetramethyl-10-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)-19-chloro-20-methoxy-13,14,18,18-tetramethyl-10-nitro-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one is COC1C[C@@]23Oc4c5c(cc([N+](=O)[O-])c4C[C@]2(C)[C@@H](C)CC[C@H]3C(C)(C)C1Cl)C(=O)NC5.
What is the InChIKey of (1S,13R,14S,17S)-19-chloro-20-methoxy-13,14,18,18-tetramethyl-10-nitro-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one?
The InChIKey is FEEHTHMUPKWDEI-SGHCETCCSA-N. The full InChI is InChI=1S/C24H31ClN2O5/c1-12-6-7-18-22(2,3)20(25)17(31-5)10-24(18)23(12,4)9-14-16(27(29)30)8-13-15(19(14)32-24)11-26-21(13)28/h8,12,17-18,20H,6-7,9-11H2,1-5H3,(H,26,28)/t12-,17?,18-,20?,23+,24-/m0/s1.
What are the key properties of (1S,13R,14S,17S)-19-chloro-20-methoxy-13,14,18,18-tetramethyl-10-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)-19-chloro-20-methoxy-13,14,18,18-tetramethyl-10-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 462.97 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R,14S,17S)-19-chloro-20-methoxy-13,14,18,18-tetramethyl-10-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 70288523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).