[(1S,2R,3E,7R,8R,11S,12S,18R,19S,20S,21S,23E,27Z)-21-acetyloxy-12-hydroxy-4,8,12,16,23,27-hexamethyl-29,31-dioxo-20-propan-2-yl-32,33-dioxapentacyclo[17.11.2.18,11.01,18.02,15]tritriaconta-3,15,23,27-tetraen-7-yl] acetate

C44H64O9 — CID 71658694

IUPAC[(1S,2R,3E,7R,8R,11S,12S,18R,19S,20S,21S,23E,27Z)-21-acetyloxy-12-hydroxy-4,8,12,16,23,27-hexamethyl-29,31-dioxo-20-propan-2-yl-32,33-dioxapentacyclo[17.11.2.18,11.01,18.02,15]tritriaconta-3,15,23,27-tetraen-7-yl] acetate
SMILESCC(=O)O[C@H]1C/C(C)=C/CC/C(C)=C\C(=O)C[C@@]23C(=O)O[C@H]([C@H]1C(C)C)[C@@H]2CC(C)=C1CC[C@](C)(O)[C@@H]2CC[C@@](C)(O2)[C@H](OC(C)=O)CC/C(C)=C/[C@H]13
InChIInChI=1S/C44H64O9/c1-25(2)39-36(50-30(7)45)22-27(4)13-11-12-26(3)20-32(47)24-44-34-21-28(5)14-15-38(51-31(8)46)43(10)19-17-37(53-43)42(9,49)18-16-33(34)29(6)23-35(44)40(39)52-41(44)48/h13,20-21,25,34-40,49H,11-12,14-19,22-24H2,1-10H3/b26-20-,27-13+,28-21+/t34-,35+,36+,37+,38-,39+,40+,42+,43-,44+/m1/s1
InChIKeyHJRILDWDBDXONZ-IMEQGGDHSA-N
MW736.99 g/mol
LogP8.23
Rot. Bonds3

About [(1S,2R,3E,7R,8R,11S,12S,18R,19S,20S,21S,23E,27Z)-21-acetyloxy-12-hydroxy-4,8,12,16,23,27-hexamethyl-29,31-dioxo-20-propan-2-yl-32,33-dioxapentacyclo[17.11.2.18,11.01,18.02,15]tritriaconta-3,15,23,27-tetraen-7-yl] acetate

[(1S,2R,3E,7R,8R,11S,12S,18R,19S,20S,21S,23E,27Z)-21-acetyloxy-12-hydroxy-4,8,12,16,23,27-hexamethyl-29,31-dioxo-20-propan-2-yl-32,33-dioxapentacyclo[17.11.2.18,11.01,18.02,15]tritriaconta-3,15,23,27-tetraen-7-yl] acetate (PubChem CID 71658694) has the molecular formula C44H64O9 and a molecular weight of 736.99 g/mol. Its IUPAC name is [(1S,2R,3E,7R,8R,11S,12S,18R,19S,20S,21S,23E,27Z)-21-acetyloxy-12-hydroxy-4,8,12,16,23,27-hexamethyl-29,31-dioxo-20-propan-2-yl-32,33-dioxapentacyclo[17.11.2.18,11.01,18.02,15]tritriaconta-3,15,23,27-tetraen-7-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3E,7R,8R,11S,12S,18R,19S,20S,21S,23E,27Z)-21-acetyloxy-12-hydroxy-4,8,12,16,23,27-hexamethyl-29,31-dioxo-20-propan-2-yl-32,33-dioxapentacyclo[17.11.2.18,11.01,18.02,15]tritriaconta-3,15,23,27-tetraen-7-yl] acetate
PubChem CID71658694
Molecular FormulaC44H64O9
Molecular Weight736.99 g/mol
Exact Mass736.46
IUPAC Name[(1S,2R,3E,7R,8R,11S,12S,18R,19S,20S,21S,23E,27Z)-21-acetyloxy-12-hydroxy-4,8,12,16,23,27-hexamethyl-29,31-dioxo-20-propan-2-yl-32,33-dioxapentacyclo[17.11.2.18,11.01,18.02,15]tritriaconta-3,15,23,27-tetraen-7-yl] acetate
SMILESCC(=O)O[C@H]1C/C(C)=C/CC/C(C)=C\C(=O)C[C@@]23C(=O)O[C@H]([C@H]1C(C)C)[C@@H]2CC(C)=C1CC[C@](C)(O)[C@@H]2CC[C@@](C)(O2)[C@H](OC(C)=O)CC/C(C)=C/[C@H]13
InChIInChI=1S/C44H64O9/c1-25(2)39-36(50-30(7)45)22-27(4)13-11-12-26(3)20-32(47)24-44-34-21-28(5)14-15-38(51-31(8)46)43(10)19-17-37(53-43)42(9,49)18-16-33(34)29(6)23-35(44)40(39)52-41(44)48/h13,20-21,25,34-40,49H,11-12,14-19,22-24H2,1-10H3/b26-20-,27-13+,28-21+/t34-,35+,36+,37+,38-,39+,40+,42+,43-,44+/m1/s1
InChIKeyHJRILDWDBDXONZ-IMEQGGDHSA-N
XLogP8.23
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.99
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,2R,3E,7R,8R,11S,12S,18R,19S,20S,21S,23E,27Z)-21-acetyloxy-12-hydroxy-4,8,12,16,23,27-hexamethyl-29,31-dioxo-20-propan-2-yl-32,33-dioxapentacyclo[17.11.2.18,11.01,18.02,15]tritriaconta-3,15,23,27-tetraen-7-yl] acetate with MolForge

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Related Compounds

[(1S,2S,7R,8R,11S,12S,18R,19S,20S,21S)-21-acetyloxy-12-hydroxy-4,8,12,16,23,27-hexamethyl-29,31-dioxo-20-propan-2-yl-32,33-dioxapentacyclo[17.11.2.18,11.01,18.02,15]tritriaconta-3,15,23,27-tetraen-7-yl] acetate
CID 163071242
[(1S,2S,3E,7S,8R,11R,12S,18R,19S,20R,23E,27Z)-8,12-dihydroxy-4,8,12,16,23,27-hexamethyl-29,30-dioxo-20-propan-2-yl-31,32-dioxapentacyclo[17.10.2.17,11.01,18.02,15]dotriaconta-3,15,23,27-tetraen-21-yl] acetate
CID 25210638
[(1S,2S,3Z,7S,8R,18R,19R,20R,21S,23E,27S)-7-hydroxy-4,8,16,23,27-pentamethyl-29,31,33-trioxo-20-propan-2-yl-32,34-dioxapentacyclo[17.11.2.28,12.01,18.02,15]tetratriaconta-3,11,15,23-tetraen-21-yl] acetate
CID 155527991
[(1R,2S,5E,9E,11R,12S)-1,5,9-trimethyl-12-(2-methyloxiran-2-yl)-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-yl] acetate
CID 23232805
[(1R,2R,3S,4R,6E,10R)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetate
CID 163067799
methyl (1R,2R,3S,8S,14Z,18S,21S,22S,23E,27S,28R)-3-acetyloxy-2,28-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,10,14,23-tetraene-21-carboxylate
CID 44826068
[(1R,2S,5Z,9Z,12R)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] acetate
CID 162934789
[(1S,2R,9Z,12R)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] acetate
CID 177419568
[(1S,2R,12R)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] acetate
CID 123252803
[(6E,10R,11S,14E,15aS)-10-hydroxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydro-2H-cyclotetradeca[b]furan-11-yl] acetate
CID 71467237
(1R,4Z,8Z,12R,14R)-1,5,9-trimethyl-12-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8-dien-3-one
CID 25058098
[(4E,7R,8S,9E,11S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-7-yl] acetate
CID 23266101

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3E,7R,8R,11S,12S,18R,19S,20S,21S,23E,27Z)-21-acetyloxy-12-hydroxy-4,8,12,16,23,27-hexamethyl-29,31-dioxo-20-propan-2-yl-32,33-dioxapentacyclo[17.11.2.18,11.01,18.02,15]tritriaconta-3,15,23,27-tetraen-7-yl] acetate?
The IUPAC name of [(1S,2R,3E,7R,8R,11S,12S,18R,19S,20S,21S,23E,27Z)-21-acetyloxy-12-hydroxy-4,8,12,16,23,27-hexamethyl-29,31-dioxo-20-propan-2-yl-32,33-dioxapentacyclo[17.11.2.18,11.01,18.02,15]tritriaconta-3,15,23,27-tetraen-7-yl] acetate (CID 71658694) is [(1S,2R,3E,7R,8R,11S,12S,18R,19S,20S,21S,23E,27Z)-21-acetyloxy-12-hydroxy-4,8,12,16,23,27-hexamethyl-29,31-dioxo-20-propan-2-yl-32,33-dioxapentacyclo[17.11.2.18,11.01,18.02,15]tritriaconta-3,15,23,27-tetraen-7-yl] acetate.
What is the SMILES notation for [(1S,2R,3E,7R,8R,11S,12S,18R,19S,20S,21S,23E,27Z)-21-acetyloxy-12-hydroxy-4,8,12,16,23,27-hexamethyl-29,31-dioxo-20-propan-2-yl-32,33-dioxapentacyclo[17.11.2.18,11.01,18.02,15]tritriaconta-3,15,23,27-tetraen-7-yl] acetate?
The canonical SMILES for [(1S,2R,3E,7R,8R,11S,12S,18R,19S,20S,21S,23E,27Z)-21-acetyloxy-12-hydroxy-4,8,12,16,23,27-hexamethyl-29,31-dioxo-20-propan-2-yl-32,33-dioxapentacyclo[17.11.2.18,11.01,18.02,15]tritriaconta-3,15,23,27-tetraen-7-yl] acetate is CC(=O)O[C@H]1C/C(C)=C/CC/C(C)=C\C(=O)C[C@@]23C(=O)O[C@H]([C@H]1C(C)C)[C@@H]2CC(C)=C1CC[C@](C)(O)[C@@H]2CC[C@@](C)(O2)[C@H](OC(C)=O)CC/C(C)=C/[C@H]13.
What is the InChIKey of [(1S,2R,3E,7R,8R,11S,12S,18R,19S,20S,21S,23E,27Z)-21-acetyloxy-12-hydroxy-4,8,12,16,23,27-hexamethyl-29,31-dioxo-20-propan-2-yl-32,33-dioxapentacyclo[17.11.2.18,11.01,18.02,15]tritriaconta-3,15,23,27-tetraen-7-yl] acetate?
The InChIKey is HJRILDWDBDXONZ-IMEQGGDHSA-N. The full InChI is InChI=1S/C44H64O9/c1-25(2)39-36(50-30(7)45)22-27(4)13-11-12-26(3)20-32(47)24-44-34-21-28(5)14-15-38(51-31(8)46)43(10)19-17-37(53-43)42(9,49)18-16-33(34)29(6)23-35(44)40(39)52-41(44)48/h13,20-21,25,34-40,49H,11-12,14-19,22-24H2,1-10H3/b26-20-,27-13+,28-21+/t34-,35+,36+,37+,38-,39+,40+,42+,43-,44+/m1/s1.
What are the key properties of [(1S,2R,3E,7R,8R,11S,12S,18R,19S,20S,21S,23E,27Z)-21-acetyloxy-12-hydroxy-4,8,12,16,23,27-hexamethyl-29,31-dioxo-20-propan-2-yl-32,33-dioxapentacyclo[17.11.2.18,11.01,18.02,15]tritriaconta-3,15,23,27-tetraen-7-yl] acetate?
[(1S,2R,3E,7R,8R,11S,12S,18R,19S,20S,21S,23E,27Z)-21-acetyloxy-12-hydroxy-4,8,12,16,23,27-hexamethyl-29,31-dioxo-20-propan-2-yl-32,33-dioxapentacyclo[17.11.2.18,11.01,18.02,15]tritriaconta-3,15,23,27-tetraen-7-yl] acetate has a molecular weight of 736.99 g/mol, XLogP of 8.23, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3E,7R,8R,11S,12S,18R,19S,20S,21S,23E,27Z)-21-acetyloxy-12-hydroxy-4,8,12,16,23,27-hexamethyl-29,31-dioxo-20-propan-2-yl-32,33-dioxapentacyclo[17.11.2.18,11.01,18.02,15]tritriaconta-3,15,23,27-tetraen-7-yl] acetate is sourced from PubChem (CID 71658694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).