[(2R,3R,4S,5S,8R,9S,10R,11S,13S,16R)-4,8,15,16-tetraacetyloxy-5,9,12,12-tetramethyl-7-[(E)-2-methylbut-2-enoyl]oxy-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-2-yl] (E)-2-methylbut-2-enoate

C38H52O13 — CID 146034163

IUPAC[(2R,3R,4S,5S,8R,9S,10R,11S,13S,16R)-4,8,15,16-tetraacetyloxy-5,9,12,12-tetramethyl-7-[(E)-2-methylbut-2-enoyl]oxy-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-2-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@@H]1[C@H]2[C@@H](OC(C)=O)[C@@H](C)CC2(OC(=O)/C(C)=C/C)[C@H](OC(C)=O)[C@@]2(C)O[C@H](OC(C)=O)C13C(OC(C)=O)C[C@H]1[C@@H]([C@H]32)C1(C)C
InChIInChI=1S/C38H52O13/c1-13-17(3)31(43)49-30-27-28(46-21(7)40)19(5)16-37(27,50-32(44)18(4)14-2)33(47-22(8)41)36(12)29-26-24(35(26,10)11)15-25(45-20(6)39)38(29,30)34(51-36)48-23(9)42/h13-14,19,24-30,33-34H,15-16H2,1-12H3/b17-13+,18-14+/t19-,24-,25?,26-,27+,28-,29-,30+,33+,34-,36-,37?,38?/m0/s1
InChIKeyLLRSOVBLUBOAPM-CZUVYYIPSA-N
MW716.82 g/mol
LogP4.53
Rot. Bonds8

About [(2R,3R,4S,5S,8R,9S,10R,11S,13S,16R)-4,8,15,16-tetraacetyloxy-5,9,12,12-tetramethyl-7-[(E)-2-methylbut-2-enoyl]oxy-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-2-yl] (E)-2-methylbut-2-enoate

[(2R,3R,4S,5S,8R,9S,10R,11S,13S,16R)-4,8,15,16-tetraacetyloxy-5,9,12,12-tetramethyl-7-[(E)-2-methylbut-2-enoyl]oxy-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-2-yl] (E)-2-methylbut-2-enoate (PubChem CID 146034163) has the molecular formula C38H52O13 and a molecular weight of 716.82 g/mol. Its IUPAC name is [(2R,3R,4S,5S,8R,9S,10R,11S,13S,16R)-4,8,15,16-tetraacetyloxy-5,9,12,12-tetramethyl-7-[(E)-2-methylbut-2-enoyl]oxy-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-2-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,8R,9S,10R,11S,13S,16R)-4,8,15,16-tetraacetyloxy-5,9,12,12-tetramethyl-7-[(E)-2-methylbut-2-enoyl]oxy-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-2-yl] (E)-2-methylbut-2-enoate
PubChem CID146034163
Molecular FormulaC38H52O13
Molecular Weight716.82 g/mol
Exact Mass716.34
IUPAC Name[(2R,3R,4S,5S,8R,9S,10R,11S,13S,16R)-4,8,15,16-tetraacetyloxy-5,9,12,12-tetramethyl-7-[(E)-2-methylbut-2-enoyl]oxy-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-2-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@@H]1[C@H]2[C@@H](OC(C)=O)[C@@H](C)CC2(OC(=O)/C(C)=C/C)[C@H](OC(C)=O)[C@@]2(C)O[C@H](OC(C)=O)C13C(OC(C)=O)C[C@H]1[C@@H]([C@H]32)C1(C)C
InChIInChI=1S/C38H52O13/c1-13-17(3)31(43)49-30-27-28(46-21(7)40)19(5)16-37(27,50-32(44)18(4)14-2)33(47-22(8)41)36(12)29-26-24(35(26,10)11)15-25(45-20(6)39)38(29,30)34(51-36)48-23(9)42/h13-14,19,24-30,33-34H,15-16H2,1-12H3/b17-13+,18-14+/t19-,24-,25?,26-,27+,28-,29-,30+,33+,34-,36-,37?,38?/m0/s1
InChIKeyLLRSOVBLUBOAPM-CZUVYYIPSA-N
XLogP4.53
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.82
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5S,8R,9S,10R,11S,13S,16R)-4,8,15,16-tetraacetyloxy-5,9,12,12-tetramethyl-7-[(E)-2-methylbut-2-enoyl]oxy-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-2-yl] (E)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(1R,2R,3R,4S,5S,7R,8S,9R,10R,11S,13S,15R)-2,7,8,16-tetraacetyloxy-5,9,12,12-tetramethyl-4-propanoyloxy-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-15-yl] benzoate
CID 102429905
[4,9,15-triacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] 2-methylbutanoate
CID 133052703
[(1S,2R,3R,5R,7R)-3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octan-2-yl] acetate
CID 23268321
[9,15-diacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-2-(2-methylpropanoyloxy)-8-oxo-4-propanoyloxy-1-tetracyclo[8.5.0.03,7.011,13]pentadecanyl]methyl butanoate
CID 163037945
[(1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,14R)-2,7-diacetyloxy-15-hydroxy-5,9-dimethyl-11-prop-1-en-2-yl-4,8-bis(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-3-carboxylate
CID 100918175
[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-2-(2-methylpropanoyloxy)-8-oxo-4-propanoyloxy-1-tetracyclo[8.5.0.03,7.011,13]pentadecanyl]methyl 2-methylpropanoate
CID 11802537
[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-4,7,15-triacetyloxy-1-(acetyloxymethyl)-9-hydroxy-5,9,12,12-tetramethyl-8-oxo-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] benzoate
CID 134731880
[(1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,14R)-2,7-diacetyloxy-14-benzoyloxy-15-hydroxy-5,9-dimethyl-11-prop-1-en-2-yl-8-(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-4-yl] pyridine-3-carboxylate
CID 100918174
[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-1,9,15-triacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-propanoyloxy-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] benzoate
CID 100942069
[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-1-(2-methylpropanoyloxy)-8-oxo-4-propanoyloxy-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] 2-methylbutanoate
CID 100942065
[4-acetyloxy-9-hydroxy-3,6,6,10,14-pentamethyl-13-(2-methylbut-2-enoyloxy)-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] 2-methylbut-2-enoate
CID 74941717
[(1R,3S,4S,5R,7S,8R,9R,10E,12S,13S,14S)-4,9,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] (E)-2-methylbut-2-enoate
CID 163031220

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,8R,9S,10R,11S,13S,16R)-4,8,15,16-tetraacetyloxy-5,9,12,12-tetramethyl-7-[(E)-2-methylbut-2-enoyl]oxy-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-2-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(2R,3R,4S,5S,8R,9S,10R,11S,13S,16R)-4,8,15,16-tetraacetyloxy-5,9,12,12-tetramethyl-7-[(E)-2-methylbut-2-enoyl]oxy-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-2-yl] (E)-2-methylbut-2-enoate (CID 146034163) is [(2R,3R,4S,5S,8R,9S,10R,11S,13S,16R)-4,8,15,16-tetraacetyloxy-5,9,12,12-tetramethyl-7-[(E)-2-methylbut-2-enoyl]oxy-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-2-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(2R,3R,4S,5S,8R,9S,10R,11S,13S,16R)-4,8,15,16-tetraacetyloxy-5,9,12,12-tetramethyl-7-[(E)-2-methylbut-2-enoyl]oxy-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-2-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(2R,3R,4S,5S,8R,9S,10R,11S,13S,16R)-4,8,15,16-tetraacetyloxy-5,9,12,12-tetramethyl-7-[(E)-2-methylbut-2-enoyl]oxy-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-2-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@@H]1[C@H]2[C@@H](OC(C)=O)[C@@H](C)CC2(OC(=O)/C(C)=C/C)[C@H](OC(C)=O)[C@@]2(C)O[C@H](OC(C)=O)C13C(OC(C)=O)C[C@H]1[C@@H]([C@H]32)C1(C)C.
What is the InChIKey of [(2R,3R,4S,5S,8R,9S,10R,11S,13S,16R)-4,8,15,16-tetraacetyloxy-5,9,12,12-tetramethyl-7-[(E)-2-methylbut-2-enoyl]oxy-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-2-yl] (E)-2-methylbut-2-enoate?
The InChIKey is LLRSOVBLUBOAPM-CZUVYYIPSA-N. The full InChI is InChI=1S/C38H52O13/c1-13-17(3)31(43)49-30-27-28(46-21(7)40)19(5)16-37(27,50-32(44)18(4)14-2)33(47-22(8)41)36(12)29-26-24(35(26,10)11)15-25(45-20(6)39)38(29,30)34(51-36)48-23(9)42/h13-14,19,24-30,33-34H,15-16H2,1-12H3/b17-13+,18-14+/t19-,24-,25?,26-,27+,28-,29-,30+,33+,34-,36-,37?,38?/m0/s1.
What are the key properties of [(2R,3R,4S,5S,8R,9S,10R,11S,13S,16R)-4,8,15,16-tetraacetyloxy-5,9,12,12-tetramethyl-7-[(E)-2-methylbut-2-enoyl]oxy-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-2-yl] (E)-2-methylbut-2-enoate?
[(2R,3R,4S,5S,8R,9S,10R,11S,13S,16R)-4,8,15,16-tetraacetyloxy-5,9,12,12-tetramethyl-7-[(E)-2-methylbut-2-enoyl]oxy-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-2-yl] (E)-2-methylbut-2-enoate has a molecular weight of 716.82 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,8R,9S,10R,11S,13S,16R)-4,8,15,16-tetraacetyloxy-5,9,12,12-tetramethyl-7-[(E)-2-methylbut-2-enoyl]oxy-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-2-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 146034163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).