[(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

C24H32O8 — CID 14781224

IUPAC[(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
SMILESCC(=O)O[C@H]1C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4[C@@H](C)C(=O)[C@@H](OC(C)=O)[C@H]([C@@]2(C)C1=O)[C@@]34C
InChIInChI=1S/C24H32O8/c1-10-7-16(30-12(3)25)22(29)24(6)14(10)8-17-23(5)15(9-18(27)32-17)11(2)19(28)20(21(23)24)31-13(4)26/h10-11,14-17,20-21H,7-9H2,1-6H3/t10-,11-,14+,15+,16+,17-,20-,21+,23-,24+/m1/s1
InChIKeyBPMVSLKBVZJCKA-UHCKFGLUSA-N
MW448.51 g/mol
LogP2.26
Rot. Bonds2

About [(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

[(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 (PubChem CID 14781224) has the molecular formula C24H32O8 and a molecular weight of 448.51 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID14781224
Molecular FormulaC24H32O8
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC Name[(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
SMILESCC(=O)O[C@H]1C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4[C@@H](C)C(=O)[C@@H](OC(C)=O)[C@H]([C@@]2(C)C1=O)[C@@]34C
InChIInChI=1S/C24H32O8/c1-10-7-16(30-12(3)25)22(29)24(6)14(10)8-17-23(5)15(9-18(27)32-17)11(2)19(28)20(21(23)24)31-13(4)26/h10-11,14-17,20-21H,7-9H2,1-6H3/t10-,11-,14+,15+,16+,17-,20-,21+,23-,24+/m1/s1
InChIKeyBPMVSLKBVZJCKA-UHCKFGLUSA-N
XLogP2.26
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(1S,2S,4S,6R,7S,9R,13S,14R,16S,17S)-2,6,14,17-tetramethyl-3,11,15-trioxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] acetate
CID 162924473
[(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,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
(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
(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
[(1S,3aR,5R,5aR,7S,8aR,9S,9aR)-9-acetyloxy-5-hydroxy-1,5,8a-trimethyl-2,8-dioxo-1,3a,4,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate
CID 23256402
[(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
(4-hydroxy-15-methoxy-2,14,17-trimethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl) 1,3-benzodioxole-5-carboxylate
CID 163192406
[(3aS,5R,6R,6aR)-6-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 10890066
[(3aR,5R,6S,6aS)-6-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 10354358
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4[C@@H](C)C(=O)[C@@H](OC(C)=O)[C@H]([C@@]2(C)C1=O)[C@@]34C.
What is the InChIKey of [(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?
The InChIKey is BPMVSLKBVZJCKA-UHCKFGLUSA-N. The full InChI is InChI=1S/C24H32O8/c1-10-7-16(30-12(3)25)22(29)24(6)14(10)8-17-23(5)15(9-18(27)32-17)11(2)19(28)20(21(23)24)31-13(4)26/h10-11,14-17,20-21H,7-9H2,1-6H3/t10-,11-,14+,15+,16+,17-,20-,21+,23-,24+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 448.51 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 14781224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).