[(1S,3S,8R,10R,12S,16S)-5-(acetyloxymethyl)-16-hydroxy-8-methoxy-10-methyl-6-oxo-7,13,15-trioxatetracyclo[8.4.1.11,12.04,8]hexadec-4-en-3-yl] (E)-2-methylbut-2-enoate

C23H30O10 — CID 155550815

IUPAC[(1S,3S,8R,10R,12S,16S)-5-(acetyloxymethyl)-16-hydroxy-8-methoxy-10-methyl-6-oxo-7,13,15-trioxatetracyclo[8.4.1.11,12.04,8]hexadec-4-en-3-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H]1C[C@@]23CO[C@@H](C[C@](C)(C[C@@]4(OC)OC(=O)C(COC(C)=O)=C14)O2)[C@@H]3O
InChIInChI=1S/C23H30O10/c1-6-12(2)19(26)31-15-8-22-11-30-16(18(22)25)7-21(4,33-22)10-23(28-5)17(15)14(20(27)32-23)9-29-13(3)24/h6,15-16,18,25H,7-11H2,1-5H3/b12-6+/t15-,16-,18-,21+,22-,23+/m0/s1
InChIKeyKZBZOIFZWRIHNJ-PPKIHHAFSA-N
MW466.48 g/mol
LogP1.09
Rot. Bonds5

About [(1S,3S,8R,10R,12S,16S)-5-(acetyloxymethyl)-16-hydroxy-8-methoxy-10-methyl-6-oxo-7,13,15-trioxatetracyclo[8.4.1.11,12.04,8]hexadec-4-en-3-yl] (E)-2-methylbut-2-enoate

[(1S,3S,8R,10R,12S,16S)-5-(acetyloxymethyl)-16-hydroxy-8-methoxy-10-methyl-6-oxo-7,13,15-trioxatetracyclo[8.4.1.11,12.04,8]hexadec-4-en-3-yl] (E)-2-methylbut-2-enoate (PubChem CID 155550815) has the molecular formula C23H30O10 and a molecular weight of 466.48 g/mol. Its IUPAC name is [(1S,3S,8R,10R,12S,16S)-5-(acetyloxymethyl)-16-hydroxy-8-methoxy-10-methyl-6-oxo-7,13,15-trioxatetracyclo[8.4.1.11,12.04,8]hexadec-4-en-3-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,3S,8R,10R,12S,16S)-5-(acetyloxymethyl)-16-hydroxy-8-methoxy-10-methyl-6-oxo-7,13,15-trioxatetracyclo[8.4.1.11,12.04,8]hexadec-4-en-3-yl] (E)-2-methylbut-2-enoate
PubChem CID155550815
Molecular FormulaC23H30O10
Molecular Weight466.48 g/mol
Exact Mass466.18
IUPAC Name[(1S,3S,8R,10R,12S,16S)-5-(acetyloxymethyl)-16-hydroxy-8-methoxy-10-methyl-6-oxo-7,13,15-trioxatetracyclo[8.4.1.11,12.04,8]hexadec-4-en-3-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H]1C[C@@]23CO[C@@H](C[C@](C)(C[C@@]4(OC)OC(=O)C(COC(C)=O)=C14)O2)[C@@H]3O
InChIInChI=1S/C23H30O10/c1-6-12(2)19(26)31-15-8-22-11-30-16(18(22)25)7-21(4,33-22)10-23(28-5)17(15)14(20(27)32-23)9-29-13(3)24/h6,15-16,18,25H,7-11H2,1-5H3/b12-6+/t15-,16-,18-,21+,22-,23+/m0/s1
InChIKeyKZBZOIFZWRIHNJ-PPKIHHAFSA-N
XLogP1.09
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,3S,8R,10R,12S,16S)-5-(acetyloxymethyl)-16-hydroxy-8-methoxy-10-methyl-6-oxo-7,13,15-trioxatetracyclo[8.4.1.11,12.04,8]hexadec-4-en-3-yl] (E)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,8R,10R,12S,16S)-5-(acetyloxymethyl)-16-hydroxy-8-methoxy-10-methyl-6-oxo-7,13,15-trioxatetracyclo[8.4.1.11,12.04,8]hexadec-4-en-3-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(1S,3S,8R,10R,12S,16S)-5-(acetyloxymethyl)-16-hydroxy-8-methoxy-10-methyl-6-oxo-7,13,15-trioxatetracyclo[8.4.1.11,12.04,8]hexadec-4-en-3-yl] (E)-2-methylbut-2-enoate (CID 155550815) is [(1S,3S,8R,10R,12S,16S)-5-(acetyloxymethyl)-16-hydroxy-8-methoxy-10-methyl-6-oxo-7,13,15-trioxatetracyclo[8.4.1.11,12.04,8]hexadec-4-en-3-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,3S,8R,10R,12S,16S)-5-(acetyloxymethyl)-16-hydroxy-8-methoxy-10-methyl-6-oxo-7,13,15-trioxatetracyclo[8.4.1.11,12.04,8]hexadec-4-en-3-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,3S,8R,10R,12S,16S)-5-(acetyloxymethyl)-16-hydroxy-8-methoxy-10-methyl-6-oxo-7,13,15-trioxatetracyclo[8.4.1.11,12.04,8]hexadec-4-en-3-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@H]1C[C@@]23CO[C@@H](C[C@](C)(C[C@@]4(OC)OC(=O)C(COC(C)=O)=C14)O2)[C@@H]3O.
What is the InChIKey of [(1S,3S,8R,10R,12S,16S)-5-(acetyloxymethyl)-16-hydroxy-8-methoxy-10-methyl-6-oxo-7,13,15-trioxatetracyclo[8.4.1.11,12.04,8]hexadec-4-en-3-yl] (E)-2-methylbut-2-enoate?
The InChIKey is KZBZOIFZWRIHNJ-PPKIHHAFSA-N. The full InChI is InChI=1S/C23H30O10/c1-6-12(2)19(26)31-15-8-22-11-30-16(18(22)25)7-21(4,33-22)10-23(28-5)17(15)14(20(27)32-23)9-29-13(3)24/h6,15-16,18,25H,7-11H2,1-5H3/b12-6+/t15-,16-,18-,21+,22-,23+/m0/s1.
What are the key properties of [(1S,3S,8R,10R,12S,16S)-5-(acetyloxymethyl)-16-hydroxy-8-methoxy-10-methyl-6-oxo-7,13,15-trioxatetracyclo[8.4.1.11,12.04,8]hexadec-4-en-3-yl] (E)-2-methylbut-2-enoate?
[(1S,3S,8R,10R,12S,16S)-5-(acetyloxymethyl)-16-hydroxy-8-methoxy-10-methyl-6-oxo-7,13,15-trioxatetracyclo[8.4.1.11,12.04,8]hexadec-4-en-3-yl] (E)-2-methylbut-2-enoate has a molecular weight of 466.48 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,8R,10R,12S,16S)-5-(acetyloxymethyl)-16-hydroxy-8-methoxy-10-methyl-6-oxo-7,13,15-trioxatetracyclo[8.4.1.11,12.04,8]hexadec-4-en-3-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 155550815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).