3,5-dichloro-N-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]benzenesulfonamide

C45H77Cl2N3O13S — CID 147695117

IUPAC3,5-dichloro-N-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]benzenesulfonamide
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](C2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCNS(=O)(=O)c3cc(Cl)cc(Cl)c3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C45H77Cl2N3O13S/c1-14-35-45(10,56)38(52)28(6)50(12)23-24(2)21-43(8,55)40(26(4)36(27(5)41(54)62-35)34-22-44(9,59-13)39(53)29(7)61-34)63-42-37(51)33(17-25(3)60-42)49(11)16-15-48-64(57,58)32-19-30(46)18-31(47)20-32/h18-20,24-29,33-40,42,48,51-53,55-56H,14-17,21-23H2,1-13H3/t24-,25-,26+,27-,28-,29+,33+,34?,35-,36+,37-,38-,39+,40-,42+,43-,44-,45-/m1/s1
InChIKeyGRTAWJXUTOOERN-OVKKCHBSSA-N
MW971.09 g/mol
LogP3.83
Rot. Bonds11

About 3,5-dichloro-N-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]benzenesulfonamide

3,5-dichloro-N-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]benzenesulfonamide (PubChem CID 147695117) has the molecular formula C45H77Cl2N3O13S and a molecular weight of 971.09 g/mol. Its IUPAC name is 3,5-dichloro-N-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3,5-dichloro-N-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]benzenesulfonamide
PubChem CID147695117
Molecular FormulaC45H77Cl2N3O13S
Molecular Weight971.09 g/mol
Exact Mass969.46
IUPAC Name3,5-dichloro-N-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]benzenesulfonamide
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](C2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCNS(=O)(=O)c3cc(Cl)cc(Cl)c3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C45H77Cl2N3O13S/c1-14-35-45(10,56)38(52)28(6)50(12)23-24(2)21-43(8,55)40(26(4)36(27(5)41(54)62-35)34-22-44(9,59-13)39(53)29(7)61-34)63-42-37(51)33(17-25(3)60-42)49(11)16-15-48-64(57,58)32-19-30(46)18-31(47)20-32/h18-20,24-29,33-40,42,48,51-53,55-56H,14-17,21-23H2,1-13H3/t24-,25-,26+,27-,28-,29+,33+,34?,35-,36+,37-,38-,39+,40-,42+,43-,44-,45-/m1/s1
InChIKeyGRTAWJXUTOOERN-OVKKCHBSSA-N
XLogP3.83
TPSA217.02 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.09
LogP ≤ 53.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze 3,5-dichloro-N-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]benzenesulfonamide with MolForge

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Related Compounds

(2S)-1-benzyl-N-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]pyrrolidine-2-carboxamide
CID 134319476
1-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]-3-[(2S)-1-fluoro-3-(6-methylsulfonylpyridazin-3-yl)propan-2-yl]urea
CID 163926772
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-(1-pyridin-4-yltriazol-4-yl)ethyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 134319778
4-[[4-[4-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]butyl]triazol-1-yl]methyl]benzenesulfonamide
CID 134319760
N-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]quinoline-8-sulfonamide
CID 59667881
(2R,3S,4R,5R,8R,11R,12S,13S,14R)-11-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 90489754
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 11029030
(2R,3S,4S,5R,8R,10R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 131887698
(3S,4R,5R,10R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 11969951
(2S,3S,4R,5S,8S,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 22869773
(2R,3S,4S,5S,8R,10S,11R,12S,13S,14S)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 159644380
N-[4-[[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenyl]-N'-hydroxyoctanediamide
CID 159907693

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]benzenesulfonamide?
The IUPAC name of 3,5-dichloro-N-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]benzenesulfonamide (CID 147695117) is 3,5-dichloro-N-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 3,5-dichloro-N-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 3,5-dichloro-N-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]benzenesulfonamide is CC[C@H]1OC(=O)[C@H](C)[C@@H](C2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCNS(=O)(=O)c3cc(Cl)cc(Cl)c3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of 3,5-dichloro-N-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]benzenesulfonamide?
The InChIKey is GRTAWJXUTOOERN-OVKKCHBSSA-N. The full InChI is InChI=1S/C45H77Cl2N3O13S/c1-14-35-45(10,56)38(52)28(6)50(12)23-24(2)21-43(8,55)40(26(4)36(27(5)41(54)62-35)34-22-44(9,59-13)39(53)29(7)61-34)63-42-37(51)33(17-25(3)60-42)49(11)16-15-48-64(57,58)32-19-30(46)18-31(47)20-32/h18-20,24-29,33-40,42,48,51-53,55-56H,14-17,21-23H2,1-13H3/t24-,25-,26+,27-,28-,29+,33+,34?,35-,36+,37-,38-,39+,40-,42+,43-,44-,45-/m1/s1.
What are the key properties of 3,5-dichloro-N-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]benzenesulfonamide?
3,5-dichloro-N-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]benzenesulfonamide has a molecular weight of 971.09 g/mol, XLogP of 3.83, 11 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 147695117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).