[(1S,2S,4R,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-5,9-dimethyl-14-methylidene-2-(3-nitrobenzoyl)oxy-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 3-nitrobenzoate

C36H40N2O10 — CID 44584568

IUPAC[(1S,2S,4R,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-5,9-dimethyl-14-methylidene-2-(3-nitrobenzoyl)oxy-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 3-nitrobenzoate
SMILESC=C1C[C@@]23C[C@@H]1CC[C@H]2[C@]1(C)CC[C@@H](OC(=O)c2cccc([N+](=O)[O-])c2)[C@](C)(COC(C)=O)[C@@H]1C[C@@H]3OC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C36H40N2O10/c1-21-18-36-19-25(21)11-12-28(36)34(3)14-13-30(47-32(40)23-7-5-9-26(15-23)37(42)43)35(4,20-46-22(2)39)29(34)17-31(36)48-33(41)24-8-6-10-27(16-24)38(44)45/h5-10,15-16,25,28-31H,1,11-14,17-20H2,2-4H3/t25-,28-,29+,30+,31-,34-,35+,36+/m0/s1
InChIKeyBFSWDXIKZMOKCX-HPVIPREMSA-N
MW660.72 g/mol
LogP7.01
Rot. Bonds8

About [(1S,2S,4R,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-5,9-dimethyl-14-methylidene-2-(3-nitrobenzoyl)oxy-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 3-nitrobenzoate

[(1S,2S,4R,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-5,9-dimethyl-14-methylidene-2-(3-nitrobenzoyl)oxy-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 3-nitrobenzoate (PubChem CID 44584568) has the molecular formula C36H40N2O10 and a molecular weight of 660.72 g/mol. Its IUPAC name is [(1S,2S,4R,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-5,9-dimethyl-14-methylidene-2-(3-nitrobenzoyl)oxy-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[(1S,2S,4R,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-5,9-dimethyl-14-methylidene-2-(3-nitrobenzoyl)oxy-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 3-nitrobenzoate
PubChem CID44584568
Molecular FormulaC36H40N2O10
Molecular Weight660.72 g/mol
Exact Mass660.27
IUPAC Name[(1S,2S,4R,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-5,9-dimethyl-14-methylidene-2-(3-nitrobenzoyl)oxy-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 3-nitrobenzoate
SMILESC=C1C[C@@]23C[C@@H]1CC[C@H]2[C@]1(C)CC[C@@H](OC(=O)c2cccc([N+](=O)[O-])c2)[C@](C)(COC(C)=O)[C@@H]1C[C@@H]3OC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C36H40N2O10/c1-21-18-36-19-25(21)11-12-28(36)34(3)14-13-30(47-32(40)23-7-5-9-26(15-23)37(42)43)35(4,20-46-22(2)39)29(34)17-31(36)48-33(41)24-8-6-10-27(16-24)38(44)45/h5-10,15-16,25,28-31H,1,11-14,17-20H2,2-4H3/t25-,28-,29+,30+,31-,34-,35+,36+/m0/s1
InChIKeyBFSWDXIKZMOKCX-HPVIPREMSA-N
XLogP7.01
TPSA165.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.72
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1S,2S,4R,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-5,9-dimethyl-14-methylidene-2-(3-nitrobenzoyl)oxy-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 3-nitrobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-5,9-dimethyl-14-methylidene-2-(3-nitrobenzoyl)oxy-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 3-nitrobenzoate?
The IUPAC name of [(1S,2S,4R,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-5,9-dimethyl-14-methylidene-2-(3-nitrobenzoyl)oxy-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 3-nitrobenzoate (CID 44584568) is [(1S,2S,4R,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-5,9-dimethyl-14-methylidene-2-(3-nitrobenzoyl)oxy-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 3-nitrobenzoate.
What is the SMILES notation for [(1S,2S,4R,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-5,9-dimethyl-14-methylidene-2-(3-nitrobenzoyl)oxy-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 3-nitrobenzoate?
The canonical SMILES for [(1S,2S,4R,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-5,9-dimethyl-14-methylidene-2-(3-nitrobenzoyl)oxy-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 3-nitrobenzoate is C=C1C[C@@]23C[C@@H]1CC[C@H]2[C@]1(C)CC[C@@H](OC(=O)c2cccc([N+](=O)[O-])c2)[C@](C)(COC(C)=O)[C@@H]1C[C@@H]3OC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(1S,2S,4R,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-5,9-dimethyl-14-methylidene-2-(3-nitrobenzoyl)oxy-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 3-nitrobenzoate?
The InChIKey is BFSWDXIKZMOKCX-HPVIPREMSA-N. The full InChI is InChI=1S/C36H40N2O10/c1-21-18-36-19-25(21)11-12-28(36)34(3)14-13-30(47-32(40)23-7-5-9-26(15-23)37(42)43)35(4,20-46-22(2)39)29(34)17-31(36)48-33(41)24-8-6-10-27(16-24)38(44)45/h5-10,15-16,25,28-31H,1,11-14,17-20H2,2-4H3/t25-,28-,29+,30+,31-,34-,35+,36+/m0/s1.
What are the key properties of [(1S,2S,4R,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-5,9-dimethyl-14-methylidene-2-(3-nitrobenzoyl)oxy-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 3-nitrobenzoate?
[(1S,2S,4R,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-5,9-dimethyl-14-methylidene-2-(3-nitrobenzoyl)oxy-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 3-nitrobenzoate has a molecular weight of 660.72 g/mol, XLogP of 7.01, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-5,9-dimethyl-14-methylidene-2-(3-nitrobenzoyl)oxy-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 3-nitrobenzoate is sourced from PubChem (CID 44584568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).