(2R,3S,4R,11S,13S,14R)-N-(3-chlorophenyl)sulfonyl-11-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,14-dimethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide

C40H66ClN3O13S — CID 10284375

IUPAC(2R,3S,4R,11S,13S,14R)-N-(3-chlorophenyl)sulfonyl-11-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,14-dimethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C[C@@H](O[C@H]2C[C@H](N(C)C)C[C@@H](C)O2)CCCCN(C(=O)NS(=O)(=O)c2cccc(Cl)c2)C[C@@H](O)[C@]1(C)O
InChIInChI=1S/C40H66ClN3O13S/c1-10-33-40(6,49)32(45)23-44(38(48)42-58(50,51)30-16-13-14-27(41)19-30)17-12-11-15-29(55-34-20-28(43(7)8)18-24(2)53-34)21-31(25(3)37(47)57-33)56-35-22-39(5,52-9)36(46)26(4)54-35/h13-14,16,19,24-26,28-29,31-36,45-46,49H,10-12,15,17-18,20-23H2,1-9H3,(H,42,48)/t24-,25-,26+,28-,29+,31+,32-,33-,34+,35-,36+,39-,40+/m1/s1
InChIKeyBTUZUMAOZPVPOB-XUGBPKHMSA-N
MW864.50 g/mol
LogP3.81
Rot. Bonds9

About (2R,3S,4R,11S,13S,14R)-N-(3-chlorophenyl)sulfonyl-11-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,14-dimethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide

(2R,3S,4R,11S,13S,14R)-N-(3-chlorophenyl)sulfonyl-11-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,14-dimethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide (PubChem CID 10284375) has the molecular formula C40H66ClN3O13S and a molecular weight of 864.50 g/mol. Its IUPAC name is (2R,3S,4R,11S,13S,14R)-N-(3-chlorophenyl)sulfonyl-11-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,14-dimethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide.

Molecular Properties

Compound Name(2R,3S,4R,11S,13S,14R)-N-(3-chlorophenyl)sulfonyl-11-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,14-dimethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide
PubChem CID10284375
Molecular FormulaC40H66ClN3O13S
Molecular Weight864.50 g/mol
Exact Mass863.40
IUPAC Name(2R,3S,4R,11S,13S,14R)-N-(3-chlorophenyl)sulfonyl-11-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,14-dimethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C[C@@H](O[C@H]2C[C@H](N(C)C)C[C@@H](C)O2)CCCCN(C(=O)NS(=O)(=O)c2cccc(Cl)c2)C[C@@H](O)[C@]1(C)O
InChIInChI=1S/C40H66ClN3O13S/c1-10-33-40(6,49)32(45)23-44(38(48)42-58(50,51)30-16-13-14-27(41)19-30)17-12-11-15-29(55-34-20-28(43(7)8)18-24(2)53-34)21-31(25(3)37(47)57-33)56-35-22-39(5,52-9)36(46)26(4)54-35/h13-14,16,19,24-26,28-29,31-36,45-46,49H,10-12,15,17-18,20-23H2,1-9H3,(H,42,48)/t24-,25-,26+,28-,29+,31+,32-,33-,34+,35-,36+,39-,40+/m1/s1
InChIKeyBTUZUMAOZPVPOB-XUGBPKHMSA-N
XLogP3.81
TPSA202.86 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.50
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze (2R,3S,4R,11S,13S,14R)-N-(3-chlorophenyl)sulfonyl-11-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,14-dimethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,11S,13S,14R)-N-(3-chlorophenyl)sulfonyl-11-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,14-dimethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide?
The IUPAC name of (2R,3S,4R,11S,13S,14R)-N-(3-chlorophenyl)sulfonyl-11-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,14-dimethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide (CID 10284375) is (2R,3S,4R,11S,13S,14R)-N-(3-chlorophenyl)sulfonyl-11-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,14-dimethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide.
What is the SMILES notation for (2R,3S,4R,11S,13S,14R)-N-(3-chlorophenyl)sulfonyl-11-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,14-dimethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide?
The canonical SMILES for (2R,3S,4R,11S,13S,14R)-N-(3-chlorophenyl)sulfonyl-11-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,14-dimethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C[C@@H](O[C@H]2C[C@H](N(C)C)C[C@@H](C)O2)CCCCN(C(=O)NS(=O)(=O)c2cccc(Cl)c2)C[C@@H](O)[C@]1(C)O.
What is the InChIKey of (2R,3S,4R,11S,13S,14R)-N-(3-chlorophenyl)sulfonyl-11-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,14-dimethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide?
The InChIKey is BTUZUMAOZPVPOB-XUGBPKHMSA-N. The full InChI is InChI=1S/C40H66ClN3O13S/c1-10-33-40(6,49)32(45)23-44(38(48)42-58(50,51)30-16-13-14-27(41)19-30)17-12-11-15-29(55-34-20-28(43(7)8)18-24(2)53-34)21-31(25(3)37(47)57-33)56-35-22-39(5,52-9)36(46)26(4)54-35/h13-14,16,19,24-26,28-29,31-36,45-46,49H,10-12,15,17-18,20-23H2,1-9H3,(H,42,48)/t24-,25-,26+,28-,29+,31+,32-,33-,34+,35-,36+,39-,40+/m1/s1.
What are the key properties of (2R,3S,4R,11S,13S,14R)-N-(3-chlorophenyl)sulfonyl-11-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,14-dimethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide?
(2R,3S,4R,11S,13S,14R)-N-(3-chlorophenyl)sulfonyl-11-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,14-dimethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide has a molecular weight of 864.50 g/mol, XLogP of 3.81, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,11S,13S,14R)-N-(3-chlorophenyl)sulfonyl-11-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,14-dimethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide is sourced from PubChem (CID 10284375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).