(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-N-(4-fluorophenyl)sulfonyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide

C36H60FN3O12S — CID 11274295

IUPAC(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-N-(4-fluorophenyl)sulfonyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C(=O)NS(=O)(=O)c2ccc(F)cc2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C36H60FN3O12S/c1-11-27-36(8,47)30(43)23(6)40(34(45)38-53(48,49)25-14-12-24(37)13-15-25)18-19(2)17-35(7,46)31(21(4)28(41)22(5)32(44)51-27)52-33-29(42)26(39(9)10)16-20(3)50-33/h12-15,19-23,26-31,33,41-43,46-47H,11,16-18H2,1-10H3,(H,38,45)/t19-,20-,21+,22-,23-,26+,27-,28+,29-,30-,31-,33+,35-,36-/m1/s1
InChIKeyXYDQHSZZWNPFAZ-AFCUZKIKSA-N
MW777.95 g/mol
LogP1.58
Rot. Bonds6

About (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-N-(4-fluorophenyl)sulfonyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide

(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-N-(4-fluorophenyl)sulfonyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide (PubChem CID 11274295) has the molecular formula C36H60FN3O12S and a molecular weight of 777.95 g/mol. Its IUPAC name is (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-N-(4-fluorophenyl)sulfonyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide.

Molecular Properties

Compound Name(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-N-(4-fluorophenyl)sulfonyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide
PubChem CID11274295
Molecular FormulaC36H60FN3O12S
Molecular Weight777.95 g/mol
Exact Mass777.39
IUPAC Name(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-N-(4-fluorophenyl)sulfonyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C(=O)NS(=O)(=O)c2ccc(F)cc2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C36H60FN3O12S/c1-11-27-36(8,47)30(43)23(6)40(34(45)38-53(48,49)25-14-12-24(37)13-15-25)18-19(2)17-35(7,46)31(21(4)28(41)22(5)32(44)51-27)52-33-29(42)26(39(9)10)16-20(3)50-33/h12-15,19-23,26-31,33,41-43,46-47H,11,16-18H2,1-10H3,(H,38,45)/t19-,20-,21+,22-,23-,26+,27-,28+,29-,30-,31-,33+,35-,36-/m1/s1
InChIKeyXYDQHSZZWNPFAZ-AFCUZKIKSA-N
XLogP1.58
TPSA215.63 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.95
LogP ≤ 51.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze (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-N-(4-fluorophenyl)sulfonyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-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,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-N-(4-fluorophenyl)sulfonyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide?
The IUPAC name of (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-N-(4-fluorophenyl)sulfonyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide (CID 11274295) is (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-N-(4-fluorophenyl)sulfonyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide.
What is the SMILES notation for (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-N-(4-fluorophenyl)sulfonyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide?
The canonical SMILES for (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-N-(4-fluorophenyl)sulfonyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C(=O)NS(=O)(=O)c2ccc(F)cc2)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of (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-N-(4-fluorophenyl)sulfonyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide?
The InChIKey is XYDQHSZZWNPFAZ-AFCUZKIKSA-N. The full InChI is InChI=1S/C36H60FN3O12S/c1-11-27-36(8,47)30(43)23(6)40(34(45)38-53(48,49)25-14-12-24(37)13-15-25)18-19(2)17-35(7,46)31(21(4)28(41)22(5)32(44)51-27)52-33-29(42)26(39(9)10)16-20(3)50-33/h12-15,19-23,26-31,33,41-43,46-47H,11,16-18H2,1-10H3,(H,38,45)/t19-,20-,21+,22-,23-,26+,27-,28+,29-,30-,31-,33+,35-,36-/m1/s1.
What are the key properties of (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-N-(4-fluorophenyl)sulfonyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide?
(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-N-(4-fluorophenyl)sulfonyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide has a molecular weight of 777.95 g/mol, XLogP of 1.58, 6 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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-N-(4-fluorophenyl)sulfonyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide is sourced from PubChem (CID 11274295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).