[(2S,13R,17S)-15-methoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-4-yl] acetate

C23H30O7 — CID 5459139

IUPAC[(2S,13R,17S)-15-methoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-4-yl] acetate
SMILESCOC1=C(C)[C@@H]2CC(=O)OC3CC4C(C)CC(OC(C)=O)C(=O)[C@]4(C)C(C1=O)[C@@]32C
InChIInChI=1S/C23H30O7/c1-10-7-15(29-12(3)24)21(27)23(5)13(10)8-16-22(4)14(9-17(25)30-16)11(2)19(28-6)18(26)20(22)23/h10,13-16,20H,7-9H2,1-6H3/t10?,13?,14-,15?,16?,20?,22+,23-/m0/s1
InChIKeyXWNXCBLGFWPHOO-BXBGMGQVSA-N
MW418.49 g/mol
LogP2.61
Rot. Bonds2

About [(2S,13R,17S)-15-methoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-4-yl] acetate

[(2S,13R,17S)-15-methoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-4-yl] acetate (PubChem CID 5459139) has the molecular formula C23H30O7 and a molecular weight of 418.49 g/mol. Its IUPAC name is [(2S,13R,17S)-15-methoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-4-yl] acetate.

Molecular Properties

Compound Name[(2S,13R,17S)-15-methoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-4-yl] acetate
PubChem CID5459139
Molecular FormulaC23H30O7
Molecular Weight418.49 g/mol
Exact Mass418.20
IUPAC Name[(2S,13R,17S)-15-methoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-4-yl] acetate
SMILESCOC1=C(C)[C@@H]2CC(=O)OC3CC4C(C)CC(OC(C)=O)C(=O)[C@]4(C)C(C1=O)[C@@]32C
InChIInChI=1S/C23H30O7/c1-10-7-15(29-12(3)24)21(27)23(5)13(10)8-16-22(4)14(9-17(25)30-16)11(2)19(28-6)18(26)20(22)23/h10,13-16,20H,7-9H2,1-6H3/t10?,13?,14-,15?,16?,20?,22+,23-/m0/s1
InChIKeyXWNXCBLGFWPHOO-BXBGMGQVSA-N
XLogP2.61
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2S,13R,17S)-15-methoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,13R,17S)-15-methoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-4-yl] acetate?
The IUPAC name of [(2S,13R,17S)-15-methoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-4-yl] acetate (CID 5459139) is [(2S,13R,17S)-15-methoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-4-yl] acetate.
What is the SMILES notation for [(2S,13R,17S)-15-methoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-4-yl] acetate?
The canonical SMILES for [(2S,13R,17S)-15-methoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-4-yl] acetate is COC1=C(C)[C@@H]2CC(=O)OC3CC4C(C)CC(OC(C)=O)C(=O)[C@]4(C)C(C1=O)[C@@]32C.
What is the InChIKey of [(2S,13R,17S)-15-methoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-4-yl] acetate?
The InChIKey is XWNXCBLGFWPHOO-BXBGMGQVSA-N. The full InChI is InChI=1S/C23H30O7/c1-10-7-15(29-12(3)24)21(27)23(5)13(10)8-16-22(4)14(9-17(25)30-16)11(2)19(28-6)18(26)20(22)23/h10,13-16,20H,7-9H2,1-6H3/t10?,13?,14-,15?,16?,20?,22+,23-/m0/s1.
What are the key properties of [(2S,13R,17S)-15-methoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-4-yl] acetate?
[(2S,13R,17S)-15-methoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-4-yl] acetate has a molecular weight of 418.49 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,13R,17S)-15-methoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-4-yl] acetate is sourced from PubChem (CID 5459139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).