[(2S,3R,4R,8R,11S,14R)-14-acetyloxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate

C26H38O7 — CID 10004547

IUPAC[(2S,3R,4R,8R,11S,14R)-14-acetyloxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate
SMILESC=C1CC2OC3[C@H]4C(CC[C@@](C)(OC(=O)CCC)[C@@H]24)[C@@H](C)C(=O)O[C@@]3(C)CC[C@H]1OC(C)=O
InChIInChI=1S/C26H38O7/c1-7-8-20(28)32-25(5)11-9-17-15(3)24(29)33-26(6)12-10-18(30-16(4)27)14(2)13-19-22(25)21(17)23(26)31-19/h15,17-19,21-23H,2,7-13H2,1,3-6H3/t15-,17?,18-,19?,21+,22+,23?,25-,26+/m1/s1
InChIKeyVFRMMXJTKVAFEN-HWEMHQRASA-N
MW462.58 g/mol
LogP4.12
Rot. Bonds4

About [(2S,3R,4R,8R,11S,14R)-14-acetyloxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate

[(2S,3R,4R,8R,11S,14R)-14-acetyloxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate (PubChem CID 10004547) has the molecular formula C26H38O7 and a molecular weight of 462.58 g/mol. Its IUPAC name is [(2S,3R,4R,8R,11S,14R)-14-acetyloxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate.

Molecular Properties

Compound Name[(2S,3R,4R,8R,11S,14R)-14-acetyloxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate
PubChem CID10004547
Molecular FormulaC26H38O7
Molecular Weight462.58 g/mol
Exact Mass462.26
IUPAC Name[(2S,3R,4R,8R,11S,14R)-14-acetyloxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate
SMILESC=C1CC2OC3[C@H]4C(CC[C@@](C)(OC(=O)CCC)[C@@H]24)[C@@H](C)C(=O)O[C@@]3(C)CC[C@H]1OC(C)=O
InChIInChI=1S/C26H38O7/c1-7-8-20(28)32-25(5)11-9-17-15(3)24(29)33-26(6)12-10-18(30-16(4)27)14(2)13-19-22(25)21(17)23(26)31-19/h15,17-19,21-23H,2,7-13H2,1,3-6H3/t15-,17?,18-,19?,21+,22+,23?,25-,26+/m1/s1
InChIKeyVFRMMXJTKVAFEN-HWEMHQRASA-N
XLogP4.12
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 ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,8R,11S,14R)-14-acetyloxy-4,8,11-trimethyl-15-methylidene-9-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 [(2S,3R,4R,8R,11S,14R)-14-acetyloxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate?
The IUPAC name of [(2S,3R,4R,8R,11S,14R)-14-acetyloxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate (CID 10004547) is [(2S,3R,4R,8R,11S,14R)-14-acetyloxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate.
What is the SMILES notation for [(2S,3R,4R,8R,11S,14R)-14-acetyloxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate?
The canonical SMILES for [(2S,3R,4R,8R,11S,14R)-14-acetyloxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate is C=C1CC2OC3[C@H]4C(CC[C@@](C)(OC(=O)CCC)[C@@H]24)[C@@H](C)C(=O)O[C@@]3(C)CC[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,8R,11S,14R)-14-acetyloxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate?
The InChIKey is VFRMMXJTKVAFEN-HWEMHQRASA-N. The full InChI is InChI=1S/C26H38O7/c1-7-8-20(28)32-25(5)11-9-17-15(3)24(29)33-26(6)12-10-18(30-16(4)27)14(2)13-19-22(25)21(17)23(26)31-19/h15,17-19,21-23H,2,7-13H2,1,3-6H3/t15-,17?,18-,19?,21+,22+,23?,25-,26+/m1/s1.
What are the key properties of [(2S,3R,4R,8R,11S,14R)-14-acetyloxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate?
[(2S,3R,4R,8R,11S,14R)-14-acetyloxy-4,8,11-trimethyl-15-methylidene-9-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 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,8R,11S,14R)-14-acetyloxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate is sourced from PubChem (CID 10004547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).