(3,4-diacetyloxy-2,6,17-trimethyl-11,14-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) acetate

C25H34O9 — CID 541297

IUPAC(3,4-diacetyloxy-2,6,17-trimethyl-11,14-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) acetate
SMILESCC(=O)OC1C(C)C2CC3OC(=O)CC4C(=O)CCC(C34C)C2(C)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C25H34O9/c1-11-15-9-19-24(5)16(10-20(30)34-19)17(29)7-8-18(24)25(15,6)23(33-14(4)28)22(32-13(3)27)21(11)31-12(2)26/h11,15-16,18-19,21-23H,7-10H2,1-6H3
InChIKeyJQLPGARCOAOKCE-UHFFFAOYSA-N
MW478.54 g/mol
LogP2.37
Rot. Bonds3

About (3,4-diacetyloxy-2,6,17-trimethyl-11,14-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) acetate

(3,4-diacetyloxy-2,6,17-trimethyl-11,14-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) acetate (PubChem CID 541297) has the molecular formula C25H34O9 and a molecular weight of 478.54 g/mol. Its IUPAC name is (3,4-diacetyloxy-2,6,17-trimethyl-11,14-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) acetate.

Molecular Properties

Compound Name(3,4-diacetyloxy-2,6,17-trimethyl-11,14-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) acetate
PubChem CID541297
Molecular FormulaC25H34O9
Molecular Weight478.54 g/mol
Exact Mass478.22
IUPAC Name(3,4-diacetyloxy-2,6,17-trimethyl-11,14-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) acetate
SMILESCC(=O)OC1C(C)C2CC3OC(=O)CC4C(=O)CCC(C34C)C2(C)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C25H34O9/c1-11-15-9-19-24(5)16(10-20(30)34-19)17(29)7-8-18(24)25(15,6)23(33-14(4)28)22(32-13(3)27)21(11)31-12(2)26/h11,15-16,18-19,21-23H,7-10H2,1-6H3
InChIKeyJQLPGARCOAOKCE-UHFFFAOYSA-N
XLogP2.37
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(5,6,7-triacetyloxy-4b,8-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl)acetate
CID 541388
[(2S,6S,7S,9R,14S,16S,17R)-14-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] acetate
CID 50990284
[(2S,13R,17S)-15-methoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-4-yl] acetate
CID 5459139
[(1S,2S,4S,6R,7S,9R,13S,14R,16S,17S)-16-acetyloxy-2,6,14,17-tetramethyl-3,11,15-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] acetate
CID 14781224
[(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
[(1S,2S,4S,6R,7S,9R,13S,14R,16R,17R)-4-hydroxy-2,6,14,17-tetramethyl-3,11-dioxo-14-[(3R)-5-oxooxolane-3-carbonyl]-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] acetate
CID 162938858
[(1S,2S,4S,6R,7S,9R,13R,14R,16R,17S)-4-hydroxy-2,6,14,17-tetramethyl-3,11-dioxo-14-[(3R)-5-oxooxolane-3-carbonyl]-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] acetate
CID 3081377
[(1S,2S,3S,4R,5S,7S,8S,9R,12Z,14S,17R)-2,5,7-triacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] acetate
CID 162873885
(1R,2S,3S,6R,7S,9R,13S,14R,15S,17S)-3-hydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-4,11,16-trione
CID 15162095
methyl (1R,13S,17S)-9,13-dimethyl-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate
CID 91524532
[(1S,2S,3S,4R,5S,7S,8R,9R,10S,12Z,14S,17S)-2,9-diacetyloxy-5,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-7-yl] acetate
CID 46830146
[(1S,2S,3S,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-2,10-diacetyloxy-5,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-7-yl] acetate
CID 162922486

Frequently Asked Questions

What is the IUPAC name of (3,4-diacetyloxy-2,6,17-trimethyl-11,14-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) acetate?
The IUPAC name of (3,4-diacetyloxy-2,6,17-trimethyl-11,14-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) acetate (CID 541297) is (3,4-diacetyloxy-2,6,17-trimethyl-11,14-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) acetate.
What is the SMILES notation for (3,4-diacetyloxy-2,6,17-trimethyl-11,14-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) acetate?
The canonical SMILES for (3,4-diacetyloxy-2,6,17-trimethyl-11,14-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) acetate is CC(=O)OC1C(C)C2CC3OC(=O)CC4C(=O)CCC(C34C)C2(C)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (3,4-diacetyloxy-2,6,17-trimethyl-11,14-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) acetate?
The InChIKey is JQLPGARCOAOKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O9/c1-11-15-9-19-24(5)16(10-20(30)34-19)17(29)7-8-18(24)25(15,6)23(33-14(4)28)22(32-13(3)27)21(11)31-12(2)26/h11,15-16,18-19,21-23H,7-10H2,1-6H3.
What are the key properties of (3,4-diacetyloxy-2,6,17-trimethyl-11,14-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) acetate?
(3,4-diacetyloxy-2,6,17-trimethyl-11,14-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) acetate has a molecular weight of 478.54 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diacetyloxy-2,6,17-trimethyl-11,14-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) acetate is sourced from PubChem (CID 541297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).