(1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9S,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9S,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane;methanol;methyl thiohypofluorite

C147H262FN24O41P3S — CID 161209949

IUPAC(1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9S,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9S,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane;methanol;methyl thiohypofluorite
SMILESC.C.CC[C@H]1OC(=O)[C@H](C)C(=O)C[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CN(C(C)=O)[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C.CC[C@H]1OC(=O)[C@H](C)C(=O)C[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2P=O)[C@@](C)(OC)C[C@@H](C)CN(C(C)=O)[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C.CC[C@H]1OC(=O)[C@H](C)C(=O)C[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2P=O)[C@@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C.CC[C@H]1OC(=O)[C@H](C)C(=O)C[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2P=O)[C@](C)(OC)C[C@@H](C)CN(C(C)=O)[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C.CO.CO.CSF
InChIInChI=1S/2C36H61N6O10P.C36H62N6O10.C34H59N6O9P.CH3FS.2CH4O.2CH4/c2*1-12-28-36(8)31(41(34(46)52-36)16-14-13-15-38-39-37)24(5)42(25(6)43)20-21(2)19-35(7,48-11)29(18-27(44)23(4)32(45)50-28)51-33-30(53-47)26(40(9)10)17-22(3)49-33;1-12-28-36(8)31(41(34(47)52-36)16-14-13-15-38-39-37)24(5)42(25(6)43)20-21(2)19-35(7,48-11)29(18-27(44)23(4)32(46)50-28)51-33-30(45)26(40(9)10)17-22(3)49-33;1-11-26-34(7)29(40(32(43)49-34)15-13-12-14-37-38-35)23(5)36-19-20(2)18-33(6,45-10)27(17-25(41)22(4)30(42)47-26)48-31-28(50-44)24(39(8)9)16-21(3)46-31;1-3-2;2*1-2;;/h2*21-24,26,28-31,33H,12-20H2,1-11H3;21-24,26,28-31,33,45H,12-20H2,1-11H3;20-24,26-29,31,36H,11-19H2,1-10H3;1H3;2*2H,1H3;2*1H4/t21-,22?,23-,24-,26?,28-,29-,30?,31-,33+,35+,36-;2*21-,22?,23-,24-,26?,28-,29-,30?,31-,33+,35-,36-;20-,21?,22-,23-,24?,26-,27-,28?,29-,31+,33+,34-;;;;;/m1111...../s1
InChIKeyUWCIVRWCUKFUBO-ZDWVJEOZSA-N
MW3165.83 g/mol
LogP21.63
Rot. Bonds43

About (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9S,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9S,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane;methanol;methyl thiohypofluorite

(1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9S,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9S,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane;methanol;methyl thiohypofluorite (PubChem CID 161209949) has the molecular formula C147H262FN24O41P3S and a molecular weight of 3165.83 g/mol. Its IUPAC name is (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9S,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9S,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane;methanol;methyl thiohypofluorite.

Molecular Properties

Compound Name(1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9S,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9S,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane;methanol;methyl thiohypofluorite
PubChem CID161209949
Molecular FormulaC147H262FN24O41P3S
Molecular Weight3165.83 g/mol
Exact Mass3163.81
IUPAC Name(1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9S,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9S,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane;methanol;methyl thiohypofluorite
SMILESC.C.CC[C@H]1OC(=O)[C@H](C)C(=O)C[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CN(C(C)=O)[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C.CC[C@H]1OC(=O)[C@H](C)C(=O)C[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2P=O)[C@@](C)(OC)C[C@@H](C)CN(C(C)=O)[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C.CC[C@H]1OC(=O)[C@H](C)C(=O)C[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2P=O)[C@@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C.CC[C@H]1OC(=O)[C@H](C)C(=O)C[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2P=O)[C@](C)(OC)C[C@@H](C)CN(C(C)=O)[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C.CO.CO.CSF
InChIInChI=1S/2C36H61N6O10P.C36H62N6O10.C34H59N6O9P.CH3FS.2CH4O.2CH4/c2*1-12-28-36(8)31(41(34(46)52-36)16-14-13-15-38-39-37)24(5)42(25(6)43)20-21(2)19-35(7,48-11)29(18-27(44)23(4)32(45)50-28)51-33-30(53-47)26(40(9)10)17-22(3)49-33;1-12-28-36(8)31(41(34(47)52-36)16-14-13-15-38-39-37)24(5)42(25(6)43)20-21(2)19-35(7,48-11)29(18-27(44)23(4)32(46)50-28)51-33-30(45)26(40(9)10)17-22(3)49-33;1-11-26-34(7)29(40(32(43)49-34)15-13-12-14-37-38-35)23(5)36-19-20(2)18-33(6,45-10)27(17-25(41)22(4)30(42)47-26)48-31-28(50-44)24(39(8)9)16-21(3)46-31;1-3-2;2*1-2;;/h2*21-24,26,28-31,33H,12-20H2,1-11H3;21-24,26,28-31,33,45H,12-20H2,1-11H3;20-24,26-29,31,36H,11-19H2,1-10H3;1H3;2*2H,1H3;2*1H4/t21-,22?,23-,24-,26?,28-,29-,30?,31-,33+,35+,36-;2*21-,22?,23-,24-,26?,28-,29-,30?,31-,33+,35-,36-;20-,21?,22-,23-,24?,26-,27-,28?,29-,31+,33+,34-;;;;;/m1111...../s1
InChIKeyUWCIVRWCUKFUBO-ZDWVJEOZSA-N
XLogP21.63
TPSA795.26 Ų
H-Bond Donors4
H-Bond Acceptors51
Rotatable Bonds43
Heavy Atoms217
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003165.83
LogP ≤ 521.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1051

Analyze (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9S,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9S,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane;methanol;methyl thiohypofluorite with MolForge

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Related Compounds

(1S,2R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,9,11,14-tetramethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 140702938
(1S,2R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone
CID 166003938
(1S,2R,5R,8R,9S,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-16-[4-(4-pyridin-2-yltriazol-1-yl)butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite
CID 161476696
(1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-16-[4-(4-pyridazin-3-yltriazol-1-yl)butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane
CID 167532736
(1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-16-[4-(4-pyridin-2-yltriazol-1-yl)butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane
CID 167570126
(1S,2R,5R,8R,9R,11R,14R,15R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-16-[4-(4-pyridin-2-yltriazol-1-yl)butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane
CID 167584182
(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,11,14-pentamethyl-9-prop-2-enyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 140703201
(1S,2R,8R,9R,11R,14R,15R)-8-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-16-[4-(4-pyridin-2-yltriazol-1-yl)butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 140928733
(1S,2R,5R,8R,9S,11R,14R,15R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-16-[4-(4-pyridazin-3-yltriazol-1-yl)butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;molecular hydrogen
CID 167561702
(1S,2R,5R,7R,8R,9S,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-(2-hydroxyethyl)-9-methoxy-1,5,7,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 140703026
(1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-[4-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]butyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane
CID 167709548
(1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-[4-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]butyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 166003905

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9S,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9S,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane;methanol;methyl thiohypofluorite?
The IUPAC name of (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9S,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9S,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane;methanol;methyl thiohypofluorite (CID 161209949) is (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9S,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9S,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane;methanol;methyl thiohypofluorite.
What is the SMILES notation for (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9S,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9S,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane;methanol;methyl thiohypofluorite?
The canonical SMILES for (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9S,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9S,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane;methanol;methyl thiohypofluorite is C.C.CC[C@H]1OC(=O)[C@H](C)C(=O)C[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CN(C(C)=O)[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C.CC[C@H]1OC(=O)[C@H](C)C(=O)C[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2P=O)[C@@](C)(OC)C[C@@H](C)CN(C(C)=O)[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C.CC[C@H]1OC(=O)[C@H](C)C(=O)C[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2P=O)[C@@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C.CC[C@H]1OC(=O)[C@H](C)C(=O)C[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2P=O)[C@](C)(OC)C[C@@H](C)CN(C(C)=O)[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C.CO.CO.CSF.
What is the InChIKey of (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9S,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9S,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane;methanol;methyl thiohypofluorite?
The InChIKey is UWCIVRWCUKFUBO-ZDWVJEOZSA-N. The full InChI is InChI=1S/2C36H61N6O10P.C36H62N6O10.C34H59N6O9P.CH3FS.2CH4O.2CH4/c2*1-12-28-36(8)31(41(34(46)52-36)16-14-13-15-38-39-37)24(5)42(25(6)43)20-21(2)19-35(7,48-11)29(18-27(44)23(4)32(45)50-28)51-33-30(53-47)26(40(9)10)17-22(3)49-33;1-12-28-36(8)31(41(34(47)52-36)16-14-13-15-38-39-37)24(5)42(25(6)43)20-21(2)19-35(7,48-11)29(18-27(44)23(4)32(46)50-28)51-33-30(45)26(40(9)10)17-22(3)49-33;1-11-26-34(7)29(40(32(43)49-34)15-13-12-14-37-38-35)23(5)36-19-20(2)18-33(6,45-10)27(17-25(41)22(4)30(42)47-26)48-31-28(50-44)24(39(8)9)16-21(3)46-31;1-3-2;2*1-2;;/h2*21-24,26,28-31,33H,12-20H2,1-11H3;21-24,26,28-31,33,45H,12-20H2,1-11H3;20-24,26-29,31,36H,11-19H2,1-10H3;1H3;2*2H,1H3;2*1H4/t21-,22?,23-,24-,26?,28-,29-,30?,31-,33+,35+,36-;2*21-,22?,23-,24-,26?,28-,29-,30?,31-,33+,35-,36-;20-,21?,22-,23-,24?,26-,27-,28?,29-,31+,33+,34-;;;;;/m1111...../s1.
What are the key properties of (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9S,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9S,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane;methanol;methyl thiohypofluorite?
(1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9S,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9S,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane;methanol;methyl thiohypofluorite has a molecular weight of 3165.83 g/mol, XLogP of 21.63, 43 rotatable bonds, 4 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9S,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,8R,9S,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane;methanol;methyl thiohypofluorite is sourced from PubChem (CID 161209949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).