[(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-3-methyl-6-[2-methyl-5-[[2-methyl-4-[(E)-3,3,6,6-tetramethyl-4,7-dioxo-7-piperazin-1-ylhept-1-enyl]phenyl]methyl]-4-propan-2-ylphenyl]oxan-4-yl] acetate

C45H64N2O7 — CID 58554979

IUPAC[(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-3-methyl-6-[2-methyl-5-[[2-methyl-4-[(E)-3,3,6,6-tetramethyl-4,7-dioxo-7-piperazin-1-ylhept-1-enyl]phenyl]methyl]-4-propan-2-ylphenyl]oxan-4-yl] acetate
SMILESCC[C@H]1O[C@@H](c2cc(Cc3ccc(/C=C/C(C)(C)C(=O)CC(C)(C)C(=O)N4CCNCC4)cc3C)c(C(C)C)cc2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C45H64N2O7/c1-13-38-30(6)40(52-31(7)48)42(53-32(8)49)41(54-38)37-25-35(36(27(2)3)23-29(37)5)24-34-15-14-33(22-28(34)4)16-17-44(9,10)39(50)26-45(11,12)43(51)47-20-18-46-19-21-47/h14-17,22-23,25,27,30,38,40-42,46H,13,18-21,24,26H2,1-12H3/b17-16+/t30-,38-,40+,41+,42-/m1/s1
InChIKeyQIEYGSXDTHYQNF-WVZIETNVSA-N
MW745.01 g/mol
LogP7.82
Rot. Bonds13

About [(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-3-methyl-6-[2-methyl-5-[[2-methyl-4-[(E)-3,3,6,6-tetramethyl-4,7-dioxo-7-piperazin-1-ylhept-1-enyl]phenyl]methyl]-4-propan-2-ylphenyl]oxan-4-yl] acetate

[(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-3-methyl-6-[2-methyl-5-[[2-methyl-4-[(E)-3,3,6,6-tetramethyl-4,7-dioxo-7-piperazin-1-ylhept-1-enyl]phenyl]methyl]-4-propan-2-ylphenyl]oxan-4-yl] acetate (PubChem CID 58554979) has the molecular formula C45H64N2O7 and a molecular weight of 745.01 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-3-methyl-6-[2-methyl-5-[[2-methyl-4-[(E)-3,3,6,6-tetramethyl-4,7-dioxo-7-piperazin-1-ylhept-1-enyl]phenyl]methyl]-4-propan-2-ylphenyl]oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-3-methyl-6-[2-methyl-5-[[2-methyl-4-[(E)-3,3,6,6-tetramethyl-4,7-dioxo-7-piperazin-1-ylhept-1-enyl]phenyl]methyl]-4-propan-2-ylphenyl]oxan-4-yl] acetate
PubChem CID58554979
Molecular FormulaC45H64N2O7
Molecular Weight745.01 g/mol
Exact Mass744.47
IUPAC Name[(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-3-methyl-6-[2-methyl-5-[[2-methyl-4-[(E)-3,3,6,6-tetramethyl-4,7-dioxo-7-piperazin-1-ylhept-1-enyl]phenyl]methyl]-4-propan-2-ylphenyl]oxan-4-yl] acetate
SMILESCC[C@H]1O[C@@H](c2cc(Cc3ccc(/C=C/C(C)(C)C(=O)CC(C)(C)C(=O)N4CCNCC4)cc3C)c(C(C)C)cc2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C45H64N2O7/c1-13-38-30(6)40(52-31(7)48)42(53-32(8)49)41(54-38)37-25-35(36(27(2)3)23-29(37)5)24-34-15-14-33(22-28(34)4)16-17-44(9,10)39(50)26-45(11,12)43(51)47-20-18-46-19-21-47/h14-17,22-23,25,27,30,38,40-42,46H,13,18-21,24,26H2,1-12H3/b17-16+/t30-,38-,40+,41+,42-/m1/s1
InChIKeyQIEYGSXDTHYQNF-WVZIETNVSA-N
XLogP7.82
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.01
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-3-methyl-6-[2-methyl-5-[[2-methyl-4-[(E)-3,3,6,6-tetramethyl-4,7-dioxo-7-piperazin-1-ylhept-1-enyl]phenyl]methyl]-4-propan-2-ylphenyl]oxan-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-3-methyl-6-[2-methyl-5-[[2-methyl-4-[(E)-3,3,6,6-tetramethyl-4,7-dioxo-7-piperazin-1-ylhept-1-enyl]phenyl]methyl]-4-propan-2-ylphenyl]oxan-4-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-3-methyl-6-[2-methyl-5-[[2-methyl-4-[(E)-3,3,6,6-tetramethyl-4,7-dioxo-7-piperazin-1-ylhept-1-enyl]phenyl]methyl]-4-propan-2-ylphenyl]oxan-4-yl] acetate (CID 58554979) is [(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-3-methyl-6-[2-methyl-5-[[2-methyl-4-[(E)-3,3,6,6-tetramethyl-4,7-dioxo-7-piperazin-1-ylhept-1-enyl]phenyl]methyl]-4-propan-2-ylphenyl]oxan-4-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-3-methyl-6-[2-methyl-5-[[2-methyl-4-[(E)-3,3,6,6-tetramethyl-4,7-dioxo-7-piperazin-1-ylhept-1-enyl]phenyl]methyl]-4-propan-2-ylphenyl]oxan-4-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-3-methyl-6-[2-methyl-5-[[2-methyl-4-[(E)-3,3,6,6-tetramethyl-4,7-dioxo-7-piperazin-1-ylhept-1-enyl]phenyl]methyl]-4-propan-2-ylphenyl]oxan-4-yl] acetate is CC[C@H]1O[C@@H](c2cc(Cc3ccc(/C=C/C(C)(C)C(=O)CC(C)(C)C(=O)N4CCNCC4)cc3C)c(C(C)C)cc2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of [(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-3-methyl-6-[2-methyl-5-[[2-methyl-4-[(E)-3,3,6,6-tetramethyl-4,7-dioxo-7-piperazin-1-ylhept-1-enyl]phenyl]methyl]-4-propan-2-ylphenyl]oxan-4-yl] acetate?
The InChIKey is QIEYGSXDTHYQNF-WVZIETNVSA-N. The full InChI is InChI=1S/C45H64N2O7/c1-13-38-30(6)40(52-31(7)48)42(53-32(8)49)41(54-38)37-25-35(36(27(2)3)23-29(37)5)24-34-15-14-33(22-28(34)4)16-17-44(9,10)39(50)26-45(11,12)43(51)47-20-18-46-19-21-47/h14-17,22-23,25,27,30,38,40-42,46H,13,18-21,24,26H2,1-12H3/b17-16+/t30-,38-,40+,41+,42-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-3-methyl-6-[2-methyl-5-[[2-methyl-4-[(E)-3,3,6,6-tetramethyl-4,7-dioxo-7-piperazin-1-ylhept-1-enyl]phenyl]methyl]-4-propan-2-ylphenyl]oxan-4-yl] acetate?
[(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-3-methyl-6-[2-methyl-5-[[2-methyl-4-[(E)-3,3,6,6-tetramethyl-4,7-dioxo-7-piperazin-1-ylhept-1-enyl]phenyl]methyl]-4-propan-2-ylphenyl]oxan-4-yl] acetate has a molecular weight of 745.01 g/mol, XLogP of 7.82, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-3-methyl-6-[2-methyl-5-[[2-methyl-4-[(E)-3,3,6,6-tetramethyl-4,7-dioxo-7-piperazin-1-ylhept-1-enyl]phenyl]methyl]-4-propan-2-ylphenyl]oxan-4-yl] acetate is sourced from PubChem (CID 58554979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).