(5,17-diacetyloxy-4-hydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-12-yl) 3-methylbut-2-enoate

C29H36O11 — CID 3329953

IUPAC(5,17-diacetyloxy-4-hydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-12-yl) 3-methylbut-2-enoate
SMILESCC(=O)OC1C(C)C2CC(=O)OC3C(OC(=O)C=C(C)C)C4C(C)=CC(=O)C(OC(C)=O)C4(C)C4C1(O)OCC234
InChIInChI=1S/C29H36O11/c1-12(2)8-19(33)39-22-21-13(3)9-18(32)24(38-16(6)31)27(21,7)26-28-11-36-29(26,35)23(37-15(5)30)14(4)17(28)10-20(34)40-25(22)28/h8-9,14,17,21-26,35H,10-11H2,1-7H3
InChIKeyCTKSWOZSBJPQEM-UHFFFAOYSA-N
MW560.60 g/mol
LogP1.80
Rot. Bonds4

About (5,17-diacetyloxy-4-hydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-12-yl) 3-methylbut-2-enoate

(5,17-diacetyloxy-4-hydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-12-yl) 3-methylbut-2-enoate (PubChem CID 3329953) has the molecular formula C29H36O11 and a molecular weight of 560.60 g/mol. Its IUPAC name is (5,17-diacetyloxy-4-hydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-12-yl) 3-methylbut-2-enoate.

Molecular Properties

Compound Name(5,17-diacetyloxy-4-hydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-12-yl) 3-methylbut-2-enoate
PubChem CID3329953
Molecular FormulaC29H36O11
Molecular Weight560.60 g/mol
Exact Mass560.23
IUPAC Name(5,17-diacetyloxy-4-hydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-12-yl) 3-methylbut-2-enoate
SMILESCC(=O)OC1C(C)C2CC(=O)OC3C(OC(=O)C=C(C)C)C4C(C)=CC(=O)C(OC(C)=O)C4(C)C4C1(O)OCC234
InChIInChI=1S/C29H36O11/c1-12(2)8-19(33)39-22-21-13(3)9-18(32)24(38-16(6)31)27(21,7)26-28-11-36-29(26,35)23(37-15(5)30)14(4)17(28)10-20(34)40-25(22)28/h8-9,14,17,21-26,35H,10-11H2,1-7H3
InChIKeyCTKSWOZSBJPQEM-UHFFFAOYSA-N
XLogP1.80
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.60
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (5,17-diacetyloxy-4-hydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-12-yl) 3-methylbut-2-enoate with MolForge

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Related Compounds

[(1S,4S,5R,6R,7S,11R,13S,17S,18S,19R)-4,17-diacetyloxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-5-yl] acetate
CID 21144803
(4,5,8,17-tetrahydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-12-yl) (E)-2-methylbut-2-enoate
CID 5477912
(1S,4R,7S,11R,17S,18S)-4,5,17-trihydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
CID 5315806
[(1S,5R,6R,7S,8R,11R,13S,17S,18S)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] acetate
CID 163319930
[(1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2S)-3-hydroxy-2-methylpropanoate
CID 101152204
2-oxo-2-[[(1R,5R,6R,17S,18S)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl]oxy]acetic acid
CID 59087288
[(4S,4aR,5R,6S,9aR)-4-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,9,9a-hexahydrobenzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate
CID 14287021
[(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 2-(dimethylamino)acetate
CID 10412835
methyl (1R,2R,6S,7R,8S,9S,13S,14R,15R,16S,17S)-9,13-dimethyl-7-(3-methylbut-2-enoyloxy)-4,10-dioxo-15,16-bis(trimethylsilyloxy)-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate
CID 11802385
(5-acetyloxy-4,7,17-trihydroxy-14,18-dimethyl-9,16-dioxospiro[3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-6,2'-oxirane]-8-yl) acetate
CID 162859131
[(3S,4R,5S)-3,5-diacetyloxy-2,6,6,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] acetate
CID 102585640
[(1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2R)-2-hydroxy-2-methylbutanoate
CID 162974966

Frequently Asked Questions

What is the IUPAC name of (5,17-diacetyloxy-4-hydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-12-yl) 3-methylbut-2-enoate?
The IUPAC name of (5,17-diacetyloxy-4-hydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-12-yl) 3-methylbut-2-enoate (CID 3329953) is (5,17-diacetyloxy-4-hydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-12-yl) 3-methylbut-2-enoate.
What is the SMILES notation for (5,17-diacetyloxy-4-hydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-12-yl) 3-methylbut-2-enoate?
The canonical SMILES for (5,17-diacetyloxy-4-hydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-12-yl) 3-methylbut-2-enoate is CC(=O)OC1C(C)C2CC(=O)OC3C(OC(=O)C=C(C)C)C4C(C)=CC(=O)C(OC(C)=O)C4(C)C4C1(O)OCC234.
What is the InChIKey of (5,17-diacetyloxy-4-hydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-12-yl) 3-methylbut-2-enoate?
The InChIKey is CTKSWOZSBJPQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O11/c1-12(2)8-19(33)39-22-21-13(3)9-18(32)24(38-16(6)31)27(21,7)26-28-11-36-29(26,35)23(37-15(5)30)14(4)17(28)10-20(34)40-25(22)28/h8-9,14,17,21-26,35H,10-11H2,1-7H3.
What are the key properties of (5,17-diacetyloxy-4-hydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-12-yl) 3-methylbut-2-enoate?
(5,17-diacetyloxy-4-hydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-12-yl) 3-methylbut-2-enoate has a molecular weight of 560.60 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5,17-diacetyloxy-4-hydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-12-yl) 3-methylbut-2-enoate is sourced from PubChem (CID 3329953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).