[(1S,2S,6S,7S,9R,13S,14R,16S,17S)-4-methoxy-2,6,14,17-tetramethyl-3,11,15-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] acetate

C23H30O7 — CID 162851945

IUPAC[(1S,2S,6S,7S,9R,13S,14R,16S,17S)-4-methoxy-2,6,14,17-tetramethyl-3,11,15-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] acetate
SMILESCOC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4[C@@H](C)C(=O)[C@@H](OC(C)=O)[C@H]([C@@]2(C)C1=O)[C@@]34C
InChIInChI=1S/C23H30O7/c1-10-7-15(28-6)21(27)23(5)13(10)8-16-22(4)14(9-17(25)30-16)11(2)18(26)19(20(22)23)29-12(3)24/h7,10-11,13-14,16,19-20H,8-9H2,1-6H3/t10-,11-,13+,14+,16-,19-,20+,22-,23+/m1/s1
InChIKeyCKDWRWJBBHJXCH-QJYZNWFDSA-N
MW418.49 g/mol
LogP2.47
Rot. Bonds2

About [(1S,2S,6S,7S,9R,13S,14R,16S,17S)-4-methoxy-2,6,14,17-tetramethyl-3,11,15-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] acetate

[(1S,2S,6S,7S,9R,13S,14R,16S,17S)-4-methoxy-2,6,14,17-tetramethyl-3,11,15-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] acetate (PubChem CID 162851945) has the molecular formula C23H30O7 and a molecular weight of 418.49 g/mol. Its IUPAC name is [(1S,2S,6S,7S,9R,13S,14R,16S,17S)-4-methoxy-2,6,14,17-tetramethyl-3,11,15-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,6S,7S,9R,13S,14R,16S,17S)-4-methoxy-2,6,14,17-tetramethyl-3,11,15-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] acetate
PubChem CID162851945
Molecular FormulaC23H30O7
Molecular Weight418.49 g/mol
Exact Mass418.20
IUPAC Name[(1S,2S,6S,7S,9R,13S,14R,16S,17S)-4-methoxy-2,6,14,17-tetramethyl-3,11,15-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] acetate
SMILESCOC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4[C@@H](C)C(=O)[C@@H](OC(C)=O)[C@H]([C@@]2(C)C1=O)[C@@]34C
InChIInChI=1S/C23H30O7/c1-10-7-15(28-6)21(27)23(5)13(10)8-16-22(4)14(9-17(25)30-16)11(2)18(26)19(20(22)23)29-12(3)24/h7,10-11,13-14,16,19-20H,8-9H2,1-6H3/t10-,11-,13+,14+,16-,19-,20+,22-,23+/m1/s1
InChIKeyCKDWRWJBBHJXCH-QJYZNWFDSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1S,2S,6S,7S,9R,13S,14R,16S,17S)-4-methoxy-2,6,14,17-tetramethyl-3,11,15-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6S,7S,9R,13S,14R,16S,17S)-4-methoxy-2,6,14,17-tetramethyl-3,11,15-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] acetate?
The IUPAC name of [(1S,2S,6S,7S,9R,13S,14R,16S,17S)-4-methoxy-2,6,14,17-tetramethyl-3,11,15-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] acetate (CID 162851945) is [(1S,2S,6S,7S,9R,13S,14R,16S,17S)-4-methoxy-2,6,14,17-tetramethyl-3,11,15-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] acetate.
What is the SMILES notation for [(1S,2S,6S,7S,9R,13S,14R,16S,17S)-4-methoxy-2,6,14,17-tetramethyl-3,11,15-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] acetate?
The canonical SMILES for [(1S,2S,6S,7S,9R,13S,14R,16S,17S)-4-methoxy-2,6,14,17-tetramethyl-3,11,15-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] acetate is COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4[C@@H](C)C(=O)[C@@H](OC(C)=O)[C@H]([C@@]2(C)C1=O)[C@@]34C.
What is the InChIKey of [(1S,2S,6S,7S,9R,13S,14R,16S,17S)-4-methoxy-2,6,14,17-tetramethyl-3,11,15-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] acetate?
The InChIKey is CKDWRWJBBHJXCH-QJYZNWFDSA-N. The full InChI is InChI=1S/C23H30O7/c1-10-7-15(28-6)21(27)23(5)13(10)8-16-22(4)14(9-17(25)30-16)11(2)18(26)19(20(22)23)29-12(3)24/h7,10-11,13-14,16,19-20H,8-9H2,1-6H3/t10-,11-,13+,14+,16-,19-,20+,22-,23+/m1/s1.
What are the key properties of [(1S,2S,6S,7S,9R,13S,14R,16S,17S)-4-methoxy-2,6,14,17-tetramethyl-3,11,15-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] acetate?
[(1S,2S,6S,7S,9R,13S,14R,16S,17S)-4-methoxy-2,6,14,17-tetramethyl-3,11,15-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] acetate has a molecular weight of 418.49 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6S,7S,9R,13S,14R,16S,17S)-4-methoxy-2,6,14,17-tetramethyl-3,11,15-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] acetate is sourced from PubChem (CID 162851945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).