2-[2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]ethyl]isoindole-1,3-dione

C46H68N2O13 — CID 14136307

IUPAC2-[2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]ethyl]isoindole-1,3-dione
SMILESCC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C(=O)c3ccccc3C2=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C
InChIInChI=1S/C46H68N2O13/c1-11-35-26(4)20-24(2)16-17-33(49)25(3)21-30(18-19-48-43(54)31-14-12-13-15-32(31)44(48)55)40(27(5)34(50)22-36(51)59-35)61-45-39(52)38(47(9)10)41(28(6)58-45)60-37-23-46(8,56)42(53)29(7)57-37/h12-17,20,25-30,34-35,37-42,45,50,52-53,56H,11,18-19,21-23H2,1-10H3/b17-16+,24-20+/t25-,26+,27+,28-,29+,30+,34-,35-,37+,38-,39-,40-,41-,42+,45+,46-/m1/s1
InChIKeyJUUVBPZDMRIZMA-FVOBSFDBSA-N
MW857.05 g/mol
LogP3.80
Rot. Bonds9

About 2-[2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]ethyl]isoindole-1,3-dione

2-[2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]ethyl]isoindole-1,3-dione (PubChem CID 14136307) has the molecular formula C46H68N2O13 and a molecular weight of 857.05 g/mol. Its IUPAC name is 2-[2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]ethyl]isoindole-1,3-dione
PubChem CID14136307
Molecular FormulaC46H68N2O13
Molecular Weight857.05 g/mol
Exact Mass856.47
IUPAC Name2-[2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]ethyl]isoindole-1,3-dione
SMILESCC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C(=O)c3ccccc3C2=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C
InChIInChI=1S/C46H68N2O13/c1-11-35-26(4)20-24(2)16-17-33(49)25(3)21-30(18-19-48-43(54)31-14-12-13-15-32(31)44(48)55)40(27(5)34(50)22-36(51)59-35)61-45-39(52)38(47(9)10)41(28(6)58-45)60-37-23-46(8,56)42(53)29(7)57-37/h12-17,20,25-30,34-35,37-42,45,50,52-53,56H,11,18-19,21-23H2,1-10H3/b17-16+,24-20+/t25-,26+,27+,28-,29+,30+,34-,35-,37+,38-,39-,40-,41-,42+,45+,46-/m1/s1
InChIKeyJUUVBPZDMRIZMA-FVOBSFDBSA-N
XLogP3.80
TPSA201.83 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.05
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]ethyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]ethyl]isoindole-1,3-dione (CID 14136307) is 2-[2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]ethyl]isoindole-1,3-dione is CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C(=O)c3ccccc3C2=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C.
What is the InChIKey of 2-[2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]ethyl]isoindole-1,3-dione?
The InChIKey is JUUVBPZDMRIZMA-FVOBSFDBSA-N. The full InChI is InChI=1S/C46H68N2O13/c1-11-35-26(4)20-24(2)16-17-33(49)25(3)21-30(18-19-48-43(54)31-14-12-13-15-32(31)44(48)55)40(27(5)34(50)22-36(51)59-35)61-45-39(52)38(47(9)10)41(28(6)58-45)60-37-23-46(8,56)42(53)29(7)57-37/h12-17,20,25-30,34-35,37-42,45,50,52-53,56H,11,18-19,21-23H2,1-10H3/b17-16+,24-20+/t25-,26+,27+,28-,29+,30+,34-,35-,37+,38-,39-,40-,41-,42+,45+,46-/m1/s1.
What are the key properties of 2-[2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]ethyl]isoindole-1,3-dione?
2-[2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]ethyl]isoindole-1,3-dione has a molecular weight of 857.05 g/mol, XLogP of 3.80, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 14136307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).