(1S,2R,5R,6R,7E,10R,12S,13R,17S)-5-ethyl-12-hydroxy-2,6,8,10,12,17-hexamethyl-15-(3-nitrophenyl)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-ene-3,9-dione

C28H39NO8 — CID 122174307

IUPAC(1S,2R,5R,6R,7E,10R,12S,13R,17S)-5-ethyl-12-hydroxy-2,6,8,10,12,17-hexamethyl-15-(3-nitrophenyl)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-ene-3,9-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@H]2OC(c3cccc([N+](=O)[O-])c3)O[C@H]([C@H]2C)[C@@](C)(O)C[C@@H](C)C(=O)/C(C)=C/[C@H]1C
InChIInChI=1S/C28H39NO8/c1-8-22-15(2)12-16(3)23(30)17(4)14-28(7,32)25-18(5)24(19(6)26(31)35-22)36-27(37-25)20-10-9-11-21(13-20)29(33)34/h9-13,15,17-19,22,24-25,27,32H,8,14H2,1-7H3/b16-12+/t15-,17-,18+,19-,22-,24+,25-,27?,28+/m1/s1
InChIKeyJHBJHQHUBOLLCZ-XISOJYKVSA-N
MW517.62 g/mol
LogP4.91
Rot. Bonds3

About (1S,2R,5R,6R,7E,10R,12S,13R,17S)-5-ethyl-12-hydroxy-2,6,8,10,12,17-hexamethyl-15-(3-nitrophenyl)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-ene-3,9-dione

(1S,2R,5R,6R,7E,10R,12S,13R,17S)-5-ethyl-12-hydroxy-2,6,8,10,12,17-hexamethyl-15-(3-nitrophenyl)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-ene-3,9-dione (PubChem CID 122174307) has the molecular formula C28H39NO8 and a molecular weight of 517.62 g/mol. Its IUPAC name is (1S,2R,5R,6R,7E,10R,12S,13R,17S)-5-ethyl-12-hydroxy-2,6,8,10,12,17-hexamethyl-15-(3-nitrophenyl)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-ene-3,9-dione.

Molecular Properties

Compound Name(1S,2R,5R,6R,7E,10R,12S,13R,17S)-5-ethyl-12-hydroxy-2,6,8,10,12,17-hexamethyl-15-(3-nitrophenyl)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-ene-3,9-dione
PubChem CID122174307
Molecular FormulaC28H39NO8
Molecular Weight517.62 g/mol
Exact Mass517.27
IUPAC Name(1S,2R,5R,6R,7E,10R,12S,13R,17S)-5-ethyl-12-hydroxy-2,6,8,10,12,17-hexamethyl-15-(3-nitrophenyl)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-ene-3,9-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@H]2OC(c3cccc([N+](=O)[O-])c3)O[C@H]([C@H]2C)[C@@](C)(O)C[C@@H](C)C(=O)/C(C)=C/[C@H]1C
InChIInChI=1S/C28H39NO8/c1-8-22-15(2)12-16(3)23(30)17(4)14-28(7,32)25-18(5)24(19(6)26(31)35-22)36-27(37-25)20-10-9-11-21(13-20)29(33)34/h9-13,15,17-19,22,24-25,27,32H,8,14H2,1-7H3/b16-12+/t15-,17-,18+,19-,22-,24+,25-,27?,28+/m1/s1
InChIKeyJHBJHQHUBOLLCZ-XISOJYKVSA-N
XLogP4.91
TPSA125.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.62
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6R,7E,10R,12S,13R,17S)-5-ethyl-12-hydroxy-2,6,8,10,12,17-hexamethyl-15-(3-nitrophenyl)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-ene-3,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6R,7E,10R,12S,13R,17S)-5-ethyl-12-hydroxy-2,6,8,10,12,17-hexamethyl-15-(3-nitrophenyl)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-ene-3,9-dione?
The IUPAC name of (1S,2R,5R,6R,7E,10R,12S,13R,17S)-5-ethyl-12-hydroxy-2,6,8,10,12,17-hexamethyl-15-(3-nitrophenyl)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-ene-3,9-dione (CID 122174307) is (1S,2R,5R,6R,7E,10R,12S,13R,17S)-5-ethyl-12-hydroxy-2,6,8,10,12,17-hexamethyl-15-(3-nitrophenyl)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-ene-3,9-dione.
What is the SMILES notation for (1S,2R,5R,6R,7E,10R,12S,13R,17S)-5-ethyl-12-hydroxy-2,6,8,10,12,17-hexamethyl-15-(3-nitrophenyl)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-ene-3,9-dione?
The canonical SMILES for (1S,2R,5R,6R,7E,10R,12S,13R,17S)-5-ethyl-12-hydroxy-2,6,8,10,12,17-hexamethyl-15-(3-nitrophenyl)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-ene-3,9-dione is CC[C@H]1OC(=O)[C@H](C)[C@H]2OC(c3cccc([N+](=O)[O-])c3)O[C@H]([C@H]2C)[C@@](C)(O)C[C@@H](C)C(=O)/C(C)=C/[C@H]1C.
What is the InChIKey of (1S,2R,5R,6R,7E,10R,12S,13R,17S)-5-ethyl-12-hydroxy-2,6,8,10,12,17-hexamethyl-15-(3-nitrophenyl)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-ene-3,9-dione?
The InChIKey is JHBJHQHUBOLLCZ-XISOJYKVSA-N. The full InChI is InChI=1S/C28H39NO8/c1-8-22-15(2)12-16(3)23(30)17(4)14-28(7,32)25-18(5)24(19(6)26(31)35-22)36-27(37-25)20-10-9-11-21(13-20)29(33)34/h9-13,15,17-19,22,24-25,27,32H,8,14H2,1-7H3/b16-12+/t15-,17-,18+,19-,22-,24+,25-,27?,28+/m1/s1.
What are the key properties of (1S,2R,5R,6R,7E,10R,12S,13R,17S)-5-ethyl-12-hydroxy-2,6,8,10,12,17-hexamethyl-15-(3-nitrophenyl)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-ene-3,9-dione?
(1S,2R,5R,6R,7E,10R,12S,13R,17S)-5-ethyl-12-hydroxy-2,6,8,10,12,17-hexamethyl-15-(3-nitrophenyl)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-ene-3,9-dione has a molecular weight of 517.62 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6R,7E,10R,12S,13R,17S)-5-ethyl-12-hydroxy-2,6,8,10,12,17-hexamethyl-15-(3-nitrophenyl)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-ene-3,9-dione is sourced from PubChem (CID 122174307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).