[(1S,2S,3R,4R,5R,7S,8R,11S,12R,17S)-12-acetyloxy-5,8,11-trimethyl-15-methylidene-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate

C26H38O7 — CID 23252103

IUPAC[(1S,2S,3R,4R,5R,7S,8R,11S,12R,17S)-12-acetyloxy-5,8,11-trimethyl-15-methylidene-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate
SMILESC=C1C[C@@H]2O[C@H]3[C@H]4[C@@H](C[C@@H](C)[C@@H](OC(=O)CCC)[C@H]42)[C@@H](C)CO[C@@]3(C)[C@H](OC(C)=O)CC1=O
InChIInChI=1S/C26H38O7/c1-7-8-21(29)33-24-14(3)9-17-15(4)12-30-26(6)20(31-16(5)27)11-18(28)13(2)10-19-23(24)22(17)25(26)32-19/h14-15,17,19-20,22-25H,2,7-12H2,1,3-6H3/t14-,15+,17+,19+,20-,22+,23+,24-,25+,26+/m1/s1
InChIKeyATAZXGNJBNBIBQ-KFGRSKAASA-N
MW462.58 g/mol
LogP3.63
Rot. Bonds4

About [(1S,2S,3R,4R,5R,7S,8R,11S,12R,17S)-12-acetyloxy-5,8,11-trimethyl-15-methylidene-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate

[(1S,2S,3R,4R,5R,7S,8R,11S,12R,17S)-12-acetyloxy-5,8,11-trimethyl-15-methylidene-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate (PubChem CID 23252103) has the molecular formula C26H38O7 and a molecular weight of 462.58 g/mol. Its IUPAC name is [(1S,2S,3R,4R,5R,7S,8R,11S,12R,17S)-12-acetyloxy-5,8,11-trimethyl-15-methylidene-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate.

Molecular Properties

Compound Name[(1S,2S,3R,4R,5R,7S,8R,11S,12R,17S)-12-acetyloxy-5,8,11-trimethyl-15-methylidene-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate
PubChem CID23252103
Molecular FormulaC26H38O7
Molecular Weight462.58 g/mol
Exact Mass462.26
IUPAC Name[(1S,2S,3R,4R,5R,7S,8R,11S,12R,17S)-12-acetyloxy-5,8,11-trimethyl-15-methylidene-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate
SMILESC=C1C[C@@H]2O[C@H]3[C@H]4[C@@H](C[C@@H](C)[C@@H](OC(=O)CCC)[C@H]42)[C@@H](C)CO[C@@]3(C)[C@H](OC(C)=O)CC1=O
InChIInChI=1S/C26H38O7/c1-7-8-21(29)33-24-14(3)9-17-15(4)12-30-26(6)20(31-16(5)27)11-18(28)13(2)10-19-23(24)22(17)25(26)32-19/h14-15,17,19-20,22-25H,2,7-12H2,1,3-6H3/t14-,15+,17+,19+,20-,22+,23+,24-,25+,26+/m1/s1
InChIKeyATAZXGNJBNBIBQ-KFGRSKAASA-N
XLogP3.63
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4R,5R,7S,8R,11S,12R,17S)-12-acetyloxy-5,8,11-trimethyl-15-methylidene-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R,5R,7S,8R,11S,12R,17S)-12-acetyloxy-5,8,11-trimethyl-15-methylidene-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate?
The IUPAC name of [(1S,2S,3R,4R,5R,7S,8R,11S,12R,17S)-12-acetyloxy-5,8,11-trimethyl-15-methylidene-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate (CID 23252103) is [(1S,2S,3R,4R,5R,7S,8R,11S,12R,17S)-12-acetyloxy-5,8,11-trimethyl-15-methylidene-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate.
What is the SMILES notation for [(1S,2S,3R,4R,5R,7S,8R,11S,12R,17S)-12-acetyloxy-5,8,11-trimethyl-15-methylidene-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate?
The canonical SMILES for [(1S,2S,3R,4R,5R,7S,8R,11S,12R,17S)-12-acetyloxy-5,8,11-trimethyl-15-methylidene-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate is C=C1C[C@@H]2O[C@H]3[C@H]4[C@@H](C[C@@H](C)[C@@H](OC(=O)CCC)[C@H]42)[C@@H](C)CO[C@@]3(C)[C@H](OC(C)=O)CC1=O.
What is the InChIKey of [(1S,2S,3R,4R,5R,7S,8R,11S,12R,17S)-12-acetyloxy-5,8,11-trimethyl-15-methylidene-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate?
The InChIKey is ATAZXGNJBNBIBQ-KFGRSKAASA-N. The full InChI is InChI=1S/C26H38O7/c1-7-8-21(29)33-24-14(3)9-17-15(4)12-30-26(6)20(31-16(5)27)11-18(28)13(2)10-19-23(24)22(17)25(26)32-19/h14-15,17,19-20,22-25H,2,7-12H2,1,3-6H3/t14-,15+,17+,19+,20-,22+,23+,24-,25+,26+/m1/s1.
What are the key properties of [(1S,2S,3R,4R,5R,7S,8R,11S,12R,17S)-12-acetyloxy-5,8,11-trimethyl-15-methylidene-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate?
[(1S,2S,3R,4R,5R,7S,8R,11S,12R,17S)-12-acetyloxy-5,8,11-trimethyl-15-methylidene-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate has a molecular weight of 462.58 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4R,5R,7S,8R,11S,12R,17S)-12-acetyloxy-5,8,11-trimethyl-15-methylidene-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate is sourced from PubChem (CID 23252103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).