[(1R,4S,6R,7R,10R,14S,17R)-6,10,15,15-tetramethyl-7-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,19-dioxo-16,20-dioxatetracyclo[12.6.0.01,17.06,10]icosan-4-yl] acetate

C32H46O8 — CID 11455751

IUPAC[(1R,4S,6R,7R,10R,14S,17R)-6,10,15,15-tetramethyl-7-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,19-dioxo-16,20-dioxatetracyclo[12.6.0.01,17.06,10]icosan-4-yl] acetate
SMILESCC(=O)O[C@H]1C[C@]2(C)[C@@H]([C@H](C)[C@H]3CC=C(C)C(=O)O3)CC[C@@]2(C)CCC[C@H]2C(C)(C)O[C@@H]3CC(=O)O[C@@]32CC1=O
InChIInChI=1S/C32H46O8/c1-18-10-11-23(38-28(18)36)19(2)21-12-14-30(6)13-8-9-25-29(4,5)39-26-15-27(35)40-32(25,26)16-22(34)24(37-20(3)33)17-31(21,30)7/h10,19,21,23-26H,8-9,11-17H2,1-7H3/t19-,21+,23+,24-,25-,26+,30+,31+,32+/m0/s1
InChIKeyIEYGQBBBTJYWPM-ZYQRJEDNSA-N
MW558.71 g/mol
LogP5.25
Rot. Bonds3

About [(1R,4S,6R,7R,10R,14S,17R)-6,10,15,15-tetramethyl-7-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,19-dioxo-16,20-dioxatetracyclo[12.6.0.01,17.06,10]icosan-4-yl] acetate

[(1R,4S,6R,7R,10R,14S,17R)-6,10,15,15-tetramethyl-7-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,19-dioxo-16,20-dioxatetracyclo[12.6.0.01,17.06,10]icosan-4-yl] acetate (PubChem CID 11455751) has the molecular formula C32H46O8 and a molecular weight of 558.71 g/mol. Its IUPAC name is [(1R,4S,6R,7R,10R,14S,17R)-6,10,15,15-tetramethyl-7-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,19-dioxo-16,20-dioxatetracyclo[12.6.0.01,17.06,10]icosan-4-yl] acetate.

Molecular Properties

Compound Name[(1R,4S,6R,7R,10R,14S,17R)-6,10,15,15-tetramethyl-7-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,19-dioxo-16,20-dioxatetracyclo[12.6.0.01,17.06,10]icosan-4-yl] acetate
PubChem CID11455751
Molecular FormulaC32H46O8
Molecular Weight558.71 g/mol
Exact Mass558.32
IUPAC Name[(1R,4S,6R,7R,10R,14S,17R)-6,10,15,15-tetramethyl-7-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,19-dioxo-16,20-dioxatetracyclo[12.6.0.01,17.06,10]icosan-4-yl] acetate
SMILESCC(=O)O[C@H]1C[C@]2(C)[C@@H]([C@H](C)[C@H]3CC=C(C)C(=O)O3)CC[C@@]2(C)CCC[C@H]2C(C)(C)O[C@@H]3CC(=O)O[C@@]32CC1=O
InChIInChI=1S/C32H46O8/c1-18-10-11-23(38-28(18)36)19(2)21-12-14-30(6)13-8-9-25-29(4,5)39-26-15-27(35)40-32(25,26)16-22(34)24(37-20(3)33)17-31(21,30)7/h10,19,21,23-26H,8-9,11-17H2,1-7H3/t19-,21+,23+,24-,25-,26+,30+,31+,32+/m0/s1
InChIKeyIEYGQBBBTJYWPM-ZYQRJEDNSA-N
XLogP5.25
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.71
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,4S,6R,7R,10R,14S,17R)-6,10,15,15-tetramethyl-7-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,19-dioxo-16,20-dioxatetracyclo[12.6.0.01,17.06,10]icosan-4-yl] acetate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S,6R,7R,10R,14S,17R)-6,10,15,15-tetramethyl-7-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,19-dioxo-16,20-dioxatetracyclo[12.6.0.01,17.06,10]icosan-4-yl] acetate?
The IUPAC name of [(1R,4S,6R,7R,10R,14S,17R)-6,10,15,15-tetramethyl-7-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,19-dioxo-16,20-dioxatetracyclo[12.6.0.01,17.06,10]icosan-4-yl] acetate (CID 11455751) is [(1R,4S,6R,7R,10R,14S,17R)-6,10,15,15-tetramethyl-7-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,19-dioxo-16,20-dioxatetracyclo[12.6.0.01,17.06,10]icosan-4-yl] acetate.
What is the SMILES notation for [(1R,4S,6R,7R,10R,14S,17R)-6,10,15,15-tetramethyl-7-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,19-dioxo-16,20-dioxatetracyclo[12.6.0.01,17.06,10]icosan-4-yl] acetate?
The canonical SMILES for [(1R,4S,6R,7R,10R,14S,17R)-6,10,15,15-tetramethyl-7-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,19-dioxo-16,20-dioxatetracyclo[12.6.0.01,17.06,10]icosan-4-yl] acetate is CC(=O)O[C@H]1C[C@]2(C)[C@@H]([C@H](C)[C@H]3CC=C(C)C(=O)O3)CC[C@@]2(C)CCC[C@H]2C(C)(C)O[C@@H]3CC(=O)O[C@@]32CC1=O.
What is the InChIKey of [(1R,4S,6R,7R,10R,14S,17R)-6,10,15,15-tetramethyl-7-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,19-dioxo-16,20-dioxatetracyclo[12.6.0.01,17.06,10]icosan-4-yl] acetate?
The InChIKey is IEYGQBBBTJYWPM-ZYQRJEDNSA-N. The full InChI is InChI=1S/C32H46O8/c1-18-10-11-23(38-28(18)36)19(2)21-12-14-30(6)13-8-9-25-29(4,5)39-26-15-27(35)40-32(25,26)16-22(34)24(37-20(3)33)17-31(21,30)7/h10,19,21,23-26H,8-9,11-17H2,1-7H3/t19-,21+,23+,24-,25-,26+,30+,31+,32+/m0/s1.
What are the key properties of [(1R,4S,6R,7R,10R,14S,17R)-6,10,15,15-tetramethyl-7-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,19-dioxo-16,20-dioxatetracyclo[12.6.0.01,17.06,10]icosan-4-yl] acetate?
[(1R,4S,6R,7R,10R,14S,17R)-6,10,15,15-tetramethyl-7-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,19-dioxo-16,20-dioxatetracyclo[12.6.0.01,17.06,10]icosan-4-yl] acetate has a molecular weight of 558.71 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,6R,7R,10R,14S,17R)-6,10,15,15-tetramethyl-7-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,19-dioxo-16,20-dioxatetracyclo[12.6.0.01,17.06,10]icosan-4-yl] acetate is sourced from PubChem (CID 11455751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).