[(1S,2R,4S,6R,7R,8R,9R,13R,14R)-4-acetyloxy-14-hydroxy-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate

C26H40O7 — CID 162870722

IUPAC[(1S,2R,4S,6R,7R,8R,9R,13R,14R)-4-acetyloxy-14-hydroxy-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
SMILESC=C1[C@@H]2[C@@H]3O[C@H]([C@@H]2[C@@H](C(C)C)C[C@@H]1OC(C)=O)[C@](C)(OC(=O)CCC)CCC(=O)[C@H](C)[C@H]3O
InChIInChI=1S/C26H40O7/c1-8-9-20(29)33-26(7)11-10-18(28)14(4)23(30)24-21-15(5)19(31-16(6)27)12-17(13(2)3)22(21)25(26)32-24/h13-14,17,19,21-25,30H,5,8-12H2,1-4,6-7H3/t14-,17+,19-,21-,22+,23+,24-,25+,26+/m0/s1
InChIKeyLNXZTOFVJBRBNQ-QEFWZHCKSA-N
MW464.60 g/mol
LogP3.61
Rot. Bonds5

About [(1S,2R,4S,6R,7R,8R,9R,13R,14R)-4-acetyloxy-14-hydroxy-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate

[(1S,2R,4S,6R,7R,8R,9R,13R,14R)-4-acetyloxy-14-hydroxy-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate (PubChem CID 162870722) has the molecular formula C26H40O7 and a molecular weight of 464.60 g/mol. Its IUPAC name is [(1S,2R,4S,6R,7R,8R,9R,13R,14R)-4-acetyloxy-14-hydroxy-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate.

Molecular Properties

Compound Name[(1S,2R,4S,6R,7R,8R,9R,13R,14R)-4-acetyloxy-14-hydroxy-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
PubChem CID162870722
Molecular FormulaC26H40O7
Molecular Weight464.60 g/mol
Exact Mass464.28
IUPAC Name[(1S,2R,4S,6R,7R,8R,9R,13R,14R)-4-acetyloxy-14-hydroxy-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
SMILESC=C1[C@@H]2[C@@H]3O[C@H]([C@@H]2[C@@H](C(C)C)C[C@@H]1OC(C)=O)[C@](C)(OC(=O)CCC)CCC(=O)[C@H](C)[C@H]3O
InChIInChI=1S/C26H40O7/c1-8-9-20(29)33-26(7)11-10-18(28)14(4)23(30)24-21-15(5)19(31-16(6)27)12-17(13(2)3)22(21)25(26)32-24/h13-14,17,19,21-25,30H,5,8-12H2,1-4,6-7H3/t14-,17+,19-,21-,22+,23+,24-,25+,26+/m0/s1
InChIKeyLNXZTOFVJBRBNQ-QEFWZHCKSA-N
XLogP3.61
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2R,4S,6R,7R,8R,9R,13R,14R)-4-acetyloxy-14-hydroxy-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate with MolForge

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Related Compounds

[(1S,2R,4S,6R,7R,8R,9R,12S,13R,14S)-4-acetyloxy-6-[(2R)-1-acetyloxypropan-2-yl]-12,13,14-trihydroxy-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
CID 163111958
(5,14-diacetyloxy-9,10-dihydroxy-10,14-dimethyl-6-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) acetate
CID 163113785
[(1R,2R,3R,5S,7R,8S,9S,10R,11S,14R)-5,14-diacetyloxy-9,10-dihydroxy-10,14-dimethyl-6-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate
CID 163113786
[(1S,2R,6R,7R,8R,9R,12R,14R)-12,14-dihydroxy-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
CID 54598001
[(1S,2R,6R,7R,8R,9R,12R,13R,14S)-12,13,14-trihydroxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
CID 163055260
[(1R,2R,3R,7R,8S,9S,10S,11S,14R)-14-butanoyloxy-9,10-dihydroxy-10,14-dimethyl-6-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] hexadecanoate
CID 71574043
(12-hydroperoxy-4-hydroxy-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl) butanoate
CID 163114590
[(1R,2R,6R,7R,8R,13S)-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] acetate
CID 162969619
(3-acetyloxy-5-hydroxy-3,9-dimethyl-13-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl) butanoate
CID 74963521
[(1R,2R,6R,7R,8S,9R,12Z)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] butanoate
CID 154730802
[(1S,2R,4R,5S,6R,7R,8R,9R,12E)-4,5-diacetyloxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] butanoate
CID 162967461
[(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-4,5-diacetyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
CID 51032481

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,6R,7R,8R,9R,13R,14R)-4-acetyloxy-14-hydroxy-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate?
The IUPAC name of [(1S,2R,4S,6R,7R,8R,9R,13R,14R)-4-acetyloxy-14-hydroxy-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate (CID 162870722) is [(1S,2R,4S,6R,7R,8R,9R,13R,14R)-4-acetyloxy-14-hydroxy-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate.
What is the SMILES notation for [(1S,2R,4S,6R,7R,8R,9R,13R,14R)-4-acetyloxy-14-hydroxy-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate?
The canonical SMILES for [(1S,2R,4S,6R,7R,8R,9R,13R,14R)-4-acetyloxy-14-hydroxy-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate is C=C1[C@@H]2[C@@H]3O[C@H]([C@@H]2[C@@H](C(C)C)C[C@@H]1OC(C)=O)[C@](C)(OC(=O)CCC)CCC(=O)[C@H](C)[C@H]3O.
What is the InChIKey of [(1S,2R,4S,6R,7R,8R,9R,13R,14R)-4-acetyloxy-14-hydroxy-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate?
The InChIKey is LNXZTOFVJBRBNQ-QEFWZHCKSA-N. The full InChI is InChI=1S/C26H40O7/c1-8-9-20(29)33-26(7)11-10-18(28)14(4)23(30)24-21-15(5)19(31-16(6)27)12-17(13(2)3)22(21)25(26)32-24/h13-14,17,19,21-25,30H,5,8-12H2,1-4,6-7H3/t14-,17+,19-,21-,22+,23+,24-,25+,26+/m0/s1.
What are the key properties of [(1S,2R,4S,6R,7R,8R,9R,13R,14R)-4-acetyloxy-14-hydroxy-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate?
[(1S,2R,4S,6R,7R,8R,9R,13R,14R)-4-acetyloxy-14-hydroxy-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate has a molecular weight of 464.60 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,6R,7R,8R,9R,13R,14R)-4-acetyloxy-14-hydroxy-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate is sourced from PubChem (CID 162870722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).