[(1R,2R,3R,4R,6R,8S,9E,12S,13S,14R,15S)-4,6,12,13-tetraacetyloxy-3-hydroxy-4,8,11,11-tetramethyl-15-(2-methylpropanoyloxy)-7,18-dioxo-19-oxatricyclo[13.4.0.02,6]nonadec-9-en-14-yl] 2-methylpropanoate

C38H54O16 — CID 102316385

IUPAC[(1R,2R,3R,4R,6R,8S,9E,12S,13S,14R,15S)-4,6,12,13-tetraacetyloxy-3-hydroxy-4,8,11,11-tetramethyl-15-(2-methylpropanoyloxy)-7,18-dioxo-19-oxatricyclo[13.4.0.02,6]nonadec-9-en-14-yl] 2-methylpropanoate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)C(C)(C)/C=C\[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](O)[C@@H]2[C@H]2OC(=O)CC[C@@]2(OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C38H54O16/c1-18(2)33(46)51-32-27(48-21(6)39)31(49-22(7)40)35(10,11)15-13-20(5)28(44)38(53-24(9)42)17-36(12,52-23(8)41)29(45)26(38)30-37(32,16-14-25(43)50-30)54-34(47)19(3)4/h13,15,18-20,26-27,29-32,45H,14,16-17H2,1-12H3/b15-13-/t20-,26+,27-,29+,30+,31+,32+,36+,37-,38+/m0/s1
InChIKeyBHWIJZNYLYJFNN-KJBZVOFYSA-N
MW766.83 g/mol
LogP2.87
Rot. Bonds8

About [(1R,2R,3R,4R,6R,8S,9E,12S,13S,14R,15S)-4,6,12,13-tetraacetyloxy-3-hydroxy-4,8,11,11-tetramethyl-15-(2-methylpropanoyloxy)-7,18-dioxo-19-oxatricyclo[13.4.0.02,6]nonadec-9-en-14-yl] 2-methylpropanoate

[(1R,2R,3R,4R,6R,8S,9E,12S,13S,14R,15S)-4,6,12,13-tetraacetyloxy-3-hydroxy-4,8,11,11-tetramethyl-15-(2-methylpropanoyloxy)-7,18-dioxo-19-oxatricyclo[13.4.0.02,6]nonadec-9-en-14-yl] 2-methylpropanoate (PubChem CID 102316385) has the molecular formula C38H54O16 and a molecular weight of 766.83 g/mol. Its IUPAC name is [(1R,2R,3R,4R,6R,8S,9E,12S,13S,14R,15S)-4,6,12,13-tetraacetyloxy-3-hydroxy-4,8,11,11-tetramethyl-15-(2-methylpropanoyloxy)-7,18-dioxo-19-oxatricyclo[13.4.0.02,6]nonadec-9-en-14-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1R,2R,3R,4R,6R,8S,9E,12S,13S,14R,15S)-4,6,12,13-tetraacetyloxy-3-hydroxy-4,8,11,11-tetramethyl-15-(2-methylpropanoyloxy)-7,18-dioxo-19-oxatricyclo[13.4.0.02,6]nonadec-9-en-14-yl] 2-methylpropanoate
PubChem CID102316385
Molecular FormulaC38H54O16
Molecular Weight766.83 g/mol
Exact Mass766.34
IUPAC Name[(1R,2R,3R,4R,6R,8S,9E,12S,13S,14R,15S)-4,6,12,13-tetraacetyloxy-3-hydroxy-4,8,11,11-tetramethyl-15-(2-methylpropanoyloxy)-7,18-dioxo-19-oxatricyclo[13.4.0.02,6]nonadec-9-en-14-yl] 2-methylpropanoate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)C(C)(C)/C=C\[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](O)[C@@H]2[C@H]2OC(=O)CC[C@@]2(OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C38H54O16/c1-18(2)33(46)51-32-27(48-21(6)39)31(49-22(7)40)35(10,11)15-13-20(5)28(44)38(53-24(9)42)17-36(12,52-23(8)41)29(45)26(38)30-37(32,16-14-25(43)50-30)54-34(47)19(3)4/h13,15,18-20,26-27,29-32,45H,14,16-17H2,1-12H3/b15-13-/t20-,26+,27-,29+,30+,31+,32+,36+,37-,38+/m0/s1
InChIKeyBHWIJZNYLYJFNN-KJBZVOFYSA-N
XLogP2.87
TPSA221.40 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.83
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(1R,2R,3R,4R,6R,8S,9E,12S,13S,14R,15S)-4,6,12,13-tetraacetyloxy-3-hydroxy-4,8,11,11-tetramethyl-15-(2-methylpropanoyloxy)-7,18-dioxo-19-oxatricyclo[13.4.0.02,6]nonadec-9-en-14-yl] 2-methylpropanoate with MolForge

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Related Compounds

[1,3a,10,11-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-4-oxo-2-(pyridine-3-carbonyloxy)-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
CID 85404540
[(1S,2S,3aS,5S,9R,10R,11R,13aR)-1,2,3a,10-tetraacetyloxy-12-(acetyloxymethyl)-2,5,8,8-tetramethyl-11-(2-methylpropanoyloxy)-4-oxo-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-9-yl] benzoate
CID 162858889
[(1R,2R,3aR,5R,6E,10R,11S,13R,13aS)-1,2,3a,11-tetraacetyloxy-10-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate
CID 10698946
[(2R,3aR,5S,9S,10S,11S,13aS)-1,2,9,10-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate
CID 163087291
[(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-9,10,11-triacetyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-2-[(2R)-2-methylbutanoyl]oxy-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] (2R)-2-methylbutanoate
CID 162989331
[(1R,2R,3aR,5S,6Z,9S,10S,11S,13R,13aS)-1,3a,9,10,11,13-hexaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-2-yl] benzoate
CID 102017567
[(1R,5R,6E,13S,13aS)-1,2,3a,10,11-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate
CID 138404379
(4,7,9,11,12,13-hexaacetyloxy-10-hydroxy-2,6,14,14-tetramethyl-3-oxo-16-oxatetracyclo[8.6.1.01,15.04,8]heptadecan-6-yl) 2-methylpropanoate
CID 163005500
[2,3a,10-triacetyloxy-12-(acetyloxymethyl)-2,5,8,8-tetramethyl-11-(2-methylpropanoyloxy)-4-oxo-1-propanoyloxy-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
CID 78117551
[(1R,2R,3aR,5R,6E,9S,10S,11S,12Z,13aS)-1,2,3a-triacetyloxy-2,5,8,8-tetramethyl-11-(2-methylpropoxy)-4-oxo-9,10-bis(pyridin-3-ylmethoxy)-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-12-yl]methyl acetate
CID 71578153
[(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-9,10,11-triacetyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-13-[(2R)-2-methylbutanoyl]oxy-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-2-yl] pyridine-3-carboxylate
CID 163193244
[(1S,2S,3aR,5S,6E,10S,11S,13R,13aR)-1,3a,11,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl] 2-methylpropanoate
CID 162926750

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4R,6R,8S,9E,12S,13S,14R,15S)-4,6,12,13-tetraacetyloxy-3-hydroxy-4,8,11,11-tetramethyl-15-(2-methylpropanoyloxy)-7,18-dioxo-19-oxatricyclo[13.4.0.02,6]nonadec-9-en-14-yl] 2-methylpropanoate?
The IUPAC name of [(1R,2R,3R,4R,6R,8S,9E,12S,13S,14R,15S)-4,6,12,13-tetraacetyloxy-3-hydroxy-4,8,11,11-tetramethyl-15-(2-methylpropanoyloxy)-7,18-dioxo-19-oxatricyclo[13.4.0.02,6]nonadec-9-en-14-yl] 2-methylpropanoate (CID 102316385) is [(1R,2R,3R,4R,6R,8S,9E,12S,13S,14R,15S)-4,6,12,13-tetraacetyloxy-3-hydroxy-4,8,11,11-tetramethyl-15-(2-methylpropanoyloxy)-7,18-dioxo-19-oxatricyclo[13.4.0.02,6]nonadec-9-en-14-yl] 2-methylpropanoate.
What is the SMILES notation for [(1R,2R,3R,4R,6R,8S,9E,12S,13S,14R,15S)-4,6,12,13-tetraacetyloxy-3-hydroxy-4,8,11,11-tetramethyl-15-(2-methylpropanoyloxy)-7,18-dioxo-19-oxatricyclo[13.4.0.02,6]nonadec-9-en-14-yl] 2-methylpropanoate?
The canonical SMILES for [(1R,2R,3R,4R,6R,8S,9E,12S,13S,14R,15S)-4,6,12,13-tetraacetyloxy-3-hydroxy-4,8,11,11-tetramethyl-15-(2-methylpropanoyloxy)-7,18-dioxo-19-oxatricyclo[13.4.0.02,6]nonadec-9-en-14-yl] 2-methylpropanoate is CC(=O)O[C@H]1[C@@H](OC(C)=O)C(C)(C)/C=C\[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](O)[C@@H]2[C@H]2OC(=O)CC[C@@]2(OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C.
What is the InChIKey of [(1R,2R,3R,4R,6R,8S,9E,12S,13S,14R,15S)-4,6,12,13-tetraacetyloxy-3-hydroxy-4,8,11,11-tetramethyl-15-(2-methylpropanoyloxy)-7,18-dioxo-19-oxatricyclo[13.4.0.02,6]nonadec-9-en-14-yl] 2-methylpropanoate?
The InChIKey is BHWIJZNYLYJFNN-KJBZVOFYSA-N. The full InChI is InChI=1S/C38H54O16/c1-18(2)33(46)51-32-27(48-21(6)39)31(49-22(7)40)35(10,11)15-13-20(5)28(44)38(53-24(9)42)17-36(12,52-23(8)41)29(45)26(38)30-37(32,16-14-25(43)50-30)54-34(47)19(3)4/h13,15,18-20,26-27,29-32,45H,14,16-17H2,1-12H3/b15-13-/t20-,26+,27-,29+,30+,31+,32+,36+,37-,38+/m0/s1.
What are the key properties of [(1R,2R,3R,4R,6R,8S,9E,12S,13S,14R,15S)-4,6,12,13-tetraacetyloxy-3-hydroxy-4,8,11,11-tetramethyl-15-(2-methylpropanoyloxy)-7,18-dioxo-19-oxatricyclo[13.4.0.02,6]nonadec-9-en-14-yl] 2-methylpropanoate?
[(1R,2R,3R,4R,6R,8S,9E,12S,13S,14R,15S)-4,6,12,13-tetraacetyloxy-3-hydroxy-4,8,11,11-tetramethyl-15-(2-methylpropanoyloxy)-7,18-dioxo-19-oxatricyclo[13.4.0.02,6]nonadec-9-en-14-yl] 2-methylpropanoate has a molecular weight of 766.83 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4R,6R,8S,9E,12S,13S,14R,15S)-4,6,12,13-tetraacetyloxy-3-hydroxy-4,8,11,11-tetramethyl-15-(2-methylpropanoyloxy)-7,18-dioxo-19-oxatricyclo[13.4.0.02,6]nonadec-9-en-14-yl] 2-methylpropanoate is sourced from PubChem (CID 102316385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).