[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-(2-chloroacetyl)oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate

C41H66ClNO15 — CID 90671892

IUPAC[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-(2-chloroacetyl)oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate
SMILESCCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](OC(=O)CCl)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O
InChIInChI=1S/C41H66ClNO15/c1-10-14-30(46)56-39-26(5)53-33(21-41(39,6)50)57-36-25(4)54-40(35(49)34(36)43(7)8)58-37-27(17-18-44)19-23(2)29(55-32(48)22-42)16-13-11-12-15-24(3)52-31(47)20-28(45)38(37)51-9/h11-13,16,18,23-29,33-40,45,49-50H,10,14-15,17,19-22H2,1-9H3/b12-11+,16-13+/t23-,24-,25-,26+,27+,28-,29+,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1
InChIKeyKAOQGXLLVJDRMZ-IHMRLNAOSA-N
MW848.42 g/mol
LogP2.99
Rot. Bonds13

About [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-(2-chloroacetyl)oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate

[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-(2-chloroacetyl)oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate (PubChem CID 90671892) has the molecular formula C41H66ClNO15 and a molecular weight of 848.42 g/mol. Its IUPAC name is [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-(2-chloroacetyl)oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate.

Molecular Properties

Compound Name[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-(2-chloroacetyl)oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate
PubChem CID90671892
Molecular FormulaC41H66ClNO15
Molecular Weight848.42 g/mol
Exact Mass847.41
IUPAC Name[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-(2-chloroacetyl)oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate
SMILESCCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](OC(=O)CCl)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O
InChIInChI=1S/C41H66ClNO15/c1-10-14-30(46)56-39-26(5)53-33(21-41(39,6)50)57-36-25(4)54-40(35(49)34(36)43(7)8)58-37-27(17-18-44)19-23(2)29(55-32(48)22-42)16-13-11-12-15-24(3)52-31(47)20-28(45)38(37)51-9/h11-13,16,18,23-29,33-40,45,49-50H,10,14-15,17,19-22H2,1-9H3/b12-11+,16-13+/t23-,24-,25-,26+,27+,28-,29+,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1
InChIKeyKAOQGXLLVJDRMZ-IHMRLNAOSA-N
XLogP2.99
TPSA206.05 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.42
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-(2-chloroacetyl)oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-acetyloxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate
CID 90675220
[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,9R,10R,11E,13E,16R)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] hexanoate
CID 163332408
[(2S,3S,4R,6S)-6-[(2R,3S,4S,5S,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate
CID 162891887
[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
CID 25126935
[6-[6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-butanoyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
CID 162967009
[6-[6-[[(10Z,12E)-4,14-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-10,12-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate
CID 6443576
[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6R,7R,9R,10R,11E,13Z,16R)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
CID 163080548
[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,7R,9R,10R,11E,14R)-4,10-dihydroxy-5-methoxy-9,14-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] propanoate
CID 10283770
[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
CID 102506808
[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-methoxy-2,4-dimethyloxan-3-yl] pentanoate
CID 10795435
[6-[4-(dimethylamino)-6-[[10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
CID 75291025
2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-5-[(2S,4R,5R,6R)-5-ethoxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
CID 162926834

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-(2-chloroacetyl)oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate?
The IUPAC name of [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-(2-chloroacetyl)oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate (CID 90671892) is [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-(2-chloroacetyl)oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate.
What is the SMILES notation for [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-(2-chloroacetyl)oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate?
The canonical SMILES for [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-(2-chloroacetyl)oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate is CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](OC(=O)CCl)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O.
What is the InChIKey of [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-(2-chloroacetyl)oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate?
The InChIKey is KAOQGXLLVJDRMZ-IHMRLNAOSA-N. The full InChI is InChI=1S/C41H66ClNO15/c1-10-14-30(46)56-39-26(5)53-33(21-41(39,6)50)57-36-25(4)54-40(35(49)34(36)43(7)8)58-37-27(17-18-44)19-23(2)29(55-32(48)22-42)16-13-11-12-15-24(3)52-31(47)20-28(45)38(37)51-9/h11-13,16,18,23-29,33-40,45,49-50H,10,14-15,17,19-22H2,1-9H3/b12-11+,16-13+/t23-,24-,25-,26+,27+,28-,29+,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1.
What are the key properties of [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-(2-chloroacetyl)oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate?
[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-(2-chloroacetyl)oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate has a molecular weight of 848.42 g/mol, XLogP of 2.99, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-(2-chloroacetyl)oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate is sourced from PubChem (CID 90671892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).