[(1S,2S,5S,7S,8R,10R,13S)-1,5,10,13-tetrahydroxy-7,8,12,15,15-pentamethyl-4,9-dioxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate

C22H32O8 — CID 59055843

IUPAC[(1S,2S,5S,7S,8R,10R,13S)-1,5,10,13-tetrahydroxy-7,8,12,15,15-pentamethyl-4,9-dioxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
SMILESCC(=O)O[C@H]1C2C(=O)[C@@H](O)C[C@H](C)[C@@]2(C)C(=O)[C@H](O)C2=C(C)[C@@H](O)C[C@]1(O)C2(C)C
InChIInChI=1S/C22H32O8/c1-9-7-12(24)16(26)15-19(30-11(3)23)22(29)8-13(25)10(2)14(20(22,4)5)17(27)18(28)21(9,15)6/h9,12-13,15,17,19,24-25,27,29H,7-8H2,1-6H3/t9-,12-,13-,15?,17+,19-,21+,22+/m0/s1
InChIKeyWXWFJTLHRIDHKI-LLDXBOIISA-N
MW424.49 g/mol
LogP0.29
Rot. Bonds1

About [(1S,2S,5S,7S,8R,10R,13S)-1,5,10,13-tetrahydroxy-7,8,12,15,15-pentamethyl-4,9-dioxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate

[(1S,2S,5S,7S,8R,10R,13S)-1,5,10,13-tetrahydroxy-7,8,12,15,15-pentamethyl-4,9-dioxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate (PubChem CID 59055843) has the molecular formula C22H32O8 and a molecular weight of 424.49 g/mol. Its IUPAC name is [(1S,2S,5S,7S,8R,10R,13S)-1,5,10,13-tetrahydroxy-7,8,12,15,15-pentamethyl-4,9-dioxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate.

Molecular Properties

Compound Name[(1S,2S,5S,7S,8R,10R,13S)-1,5,10,13-tetrahydroxy-7,8,12,15,15-pentamethyl-4,9-dioxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
PubChem CID59055843
Molecular FormulaC22H32O8
Molecular Weight424.49 g/mol
Exact Mass424.21
IUPAC Name[(1S,2S,5S,7S,8R,10R,13S)-1,5,10,13-tetrahydroxy-7,8,12,15,15-pentamethyl-4,9-dioxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
SMILESCC(=O)O[C@H]1C2C(=O)[C@@H](O)C[C@H](C)[C@@]2(C)C(=O)[C@H](O)C2=C(C)[C@@H](O)C[C@]1(O)C2(C)C
InChIInChI=1S/C22H32O8/c1-9-7-12(24)16(26)15-19(30-11(3)23)22(29)8-13(25)10(2)14(20(22,4)5)17(27)18(28)21(9,15)6/h9,12-13,15,17,19,24-25,27,29H,7-8H2,1-6H3/t9-,12-,13-,15?,17+,19-,21+,22+/m0/s1
InChIKeyWXWFJTLHRIDHKI-LLDXBOIISA-N
XLogP0.29
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2S,5S,7S,8R,10R,13S)-1,5,10,13-tetrahydroxy-7,8,12,15,15-pentamethyl-4,9-dioxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate with MolForge

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Related Compounds

actinium;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-1,4,12,15-tetrahydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate
CID 59040364
[(1S,4S,7R,10R,12R,15S)-9-chloro-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate
CID 59040346
[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate
CID 59914809
[(1S,2S,3R,4S,5S,7S,8S,10R,13S)-5-acetyloxy-1,4,7,10,13-pentahydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
CID 56968586
(4S,9S,10R)-1,4,12,15-tetrahydroxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 147871592
[(1S,2S,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,15-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;ethane
CID 160969450
[(1S,2S,3R,4R,5R,7S,8S,10R,13S)-4-acetyloxy-4-ethyl-1,5,7,10,13-pentahydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
CID 59035292
[(1S,2S,4R,5R,7S,8S,10R,13S)-4-acetyloxy-4-ethyl-1,5,7,10,13-pentahydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
CID 59041602
actinium;(4S,10S)-1,4,9,12,15-pentahydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;(4S,9S,10R)-1,4,12,15-tetrahydroxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 159435785
[(1S,3S,4S,10S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 129316875
[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 25199956
[(1S,2S,4S,7S,9S,10R,12R,15R)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 163059354

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,7S,8R,10R,13S)-1,5,10,13-tetrahydroxy-7,8,12,15,15-pentamethyl-4,9-dioxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The IUPAC name of [(1S,2S,5S,7S,8R,10R,13S)-1,5,10,13-tetrahydroxy-7,8,12,15,15-pentamethyl-4,9-dioxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate (CID 59055843) is [(1S,2S,5S,7S,8R,10R,13S)-1,5,10,13-tetrahydroxy-7,8,12,15,15-pentamethyl-4,9-dioxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate.
What is the SMILES notation for [(1S,2S,5S,7S,8R,10R,13S)-1,5,10,13-tetrahydroxy-7,8,12,15,15-pentamethyl-4,9-dioxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The canonical SMILES for [(1S,2S,5S,7S,8R,10R,13S)-1,5,10,13-tetrahydroxy-7,8,12,15,15-pentamethyl-4,9-dioxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate is CC(=O)O[C@H]1C2C(=O)[C@@H](O)C[C@H](C)[C@@]2(C)C(=O)[C@H](O)C2=C(C)[C@@H](O)C[C@]1(O)C2(C)C.
What is the InChIKey of [(1S,2S,5S,7S,8R,10R,13S)-1,5,10,13-tetrahydroxy-7,8,12,15,15-pentamethyl-4,9-dioxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The InChIKey is WXWFJTLHRIDHKI-LLDXBOIISA-N. The full InChI is InChI=1S/C22H32O8/c1-9-7-12(24)16(26)15-19(30-11(3)23)22(29)8-13(25)10(2)14(20(22,4)5)17(27)18(28)21(9,15)6/h9,12-13,15,17,19,24-25,27,29H,7-8H2,1-6H3/t9-,12-,13-,15?,17+,19-,21+,22+/m0/s1.
What are the key properties of [(1S,2S,5S,7S,8R,10R,13S)-1,5,10,13-tetrahydroxy-7,8,12,15,15-pentamethyl-4,9-dioxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
[(1S,2S,5S,7S,8R,10R,13S)-1,5,10,13-tetrahydroxy-7,8,12,15,15-pentamethyl-4,9-dioxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate has a molecular weight of 424.49 g/mol, XLogP of 0.29, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,7S,8R,10R,13S)-1,5,10,13-tetrahydroxy-7,8,12,15,15-pentamethyl-4,9-dioxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate is sourced from PubChem (CID 59055843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).