2-[2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-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

C39H56N2O10 — CID 14136309

IUPAC2-[2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-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](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/C39H56N2O10/c1-9-31-23(4)18-21(2)14-15-29(42)22(3)19-26(16-17-41-37(47)27-12-10-11-13-28(27)38(41)48)36(24(5)30(43)20-32(44)50-31)51-39-35(46)33(40(7)8)34(45)25(6)49-39/h10-15,18,22-26,30-31,33-36,39,43,45-46H,9,16-17,19-20H2,1-8H3/b15-14+,21-18+/t22-,23+,24+,25-,26+,30-,31-,33+,34-,35-,36-,39+/m1/s1
InChIKeyJNPWHSCVBFOGTM-OUTYMMBLSA-N
MW712.88 g/mol
LogP3.53
Rot. Bonds7

About 2-[2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-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,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-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 14136309) has the molecular formula C39H56N2O10 and a molecular weight of 712.88 g/mol. Its IUPAC name is 2-[2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-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,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-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 CID14136309
Molecular FormulaC39H56N2O10
Molecular Weight712.88 g/mol
Exact Mass712.39
IUPAC Name2-[2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-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](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/C39H56N2O10/c1-9-31-23(4)18-21(2)14-15-29(42)22(3)19-26(16-17-41-37(47)27-12-10-11-13-28(27)38(41)48)36(24(5)30(43)20-32(44)50-31)51-39-35(46)33(40(7)8)34(45)25(6)49-39/h10-15,18,22-26,30-31,33-36,39,43,45-46H,9,16-17,19-20H2,1-8H3/b15-14+,21-18+/t22-,23+,24+,25-,26+,30-,31-,33+,34-,35-,36-,39+/m1/s1
InChIKeyJNPWHSCVBFOGTM-OUTYMMBLSA-N
XLogP3.53
TPSA163.14 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.88
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-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,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-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,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-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 14136309) is 2-[2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-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,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-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,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-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](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,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-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 JNPWHSCVBFOGTM-OUTYMMBLSA-N. The full InChI is InChI=1S/C39H56N2O10/c1-9-31-23(4)18-21(2)14-15-29(42)22(3)19-26(16-17-41-37(47)27-12-10-11-13-28(27)38(41)48)36(24(5)30(43)20-32(44)50-31)51-39-35(46)33(40(7)8)34(45)25(6)49-39/h10-15,18,22-26,30-31,33-36,39,43,45-46H,9,16-17,19-20H2,1-8H3/b15-14+,21-18+/t22-,23+,24+,25-,26+,30-,31-,33+,34-,35-,36-,39+/m1/s1.
What are the key properties of 2-[2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-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,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-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 712.88 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 11 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,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-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 14136309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).