CID 167614526

C155H278BN24NaO40P3 — CID 167614526

IUPAC—
SMILESC.C.CC[C@@H](O)[C@@]1(C)OC(=O)N(CCCCN=[N+]=[N-])[C@@H]1[C@@H](C)CCC[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1OC(C)CC(N(C)C)C1P=O)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1.CC[C@@H](O)[C@@]1(C)OC(=O)N(CCCCN=[N+]=[N-])[C@@H]1[C@@H](C)N.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CCN[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@H](C)[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2P=O)[C@](C)(OC)C[C@@H](C)CCN[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C.CO.CO[C@](C)(C[C@@H](C)CC=O)[C@H](O[C@@H]1OC(C)CC(N(C)C)C1P=O)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1.[B].[C-]#N.[Na+]
InChIInChI=1S/C40H70N5O10P.C36H63N6O9P.C36H64N6O9.C26H44NO8P.C13H25N5O3.CN.CH4O.2CH4.B.Na/c1-14-30(46)40(10)33(45(37(48)55-40)21-16-15-20-42-43-41)25(3)19-17-18-24(2)23-39(9,50-13)34(27(5)31-28(6)35(47)54-38(7,8)53-31)52-36-32(56-49)29(44(11)12)22-26(4)51-36;1-12-27-36(8)30(42(34(45)51-36)18-14-13-16-39-40-37)25(6)38-17-15-21(2)20-35(7,47-11)31(23(4)28(43)24(5)32(44)49-27)50-33-29(52-46)26(41(9)10)19-22(3)48-33;1-12-27-36(8)30(42(34(46)51-36)18-14-13-16-39-40-37)25(6)38-17-15-21(2)20-35(7,47-11)31(23(4)28(43)24(5)32(45)49-27)50-33-29(44)26(41(9)10)19-22(3)48-33;1-15(11-12-28)14-26(7,31-10)22(17(3)20-18(4)23(29)35-25(5,6)34-20)33-24-21(36-30)19(27(8)9)13-16(2)32-24;1-4-10(19)13(3)11(9(2)14)18(12(20)21-13)8-6-5-7-16-17-15;2*1-2;;;;/h24-27,29-30,32-34,36,46H,14-23H2,1-13H3;21-27,29-31,33,38H,12-20H2,1-11H3;21-27,29-31,33,38,44H,12-20H2,1-11H3;12,15-17,19,21-22,24H,11,13-14H2,1-10H3;9-11,19H,4-8,14H2,1-3H3;;2H,1H3;2*1H4;;/q;;;;;-1;;;;;+1/t24-,25-,26?,27-,29?,30+,32?,33+,34+,36-,39+,40+;2*21-,22?,23-,24+,25+,26?,27+,29?,30+,31+,33-,35+,36+;15-,16?,17-,19?,21?,22+,24-,26+;9-,10-,11-,13-;;;;;;/m00001....../s1
InChIKeyBWRJKVKFPBXWEJ-BXHYFKHGSA-N
MW3244.78 g/mol
LogP21.89
Rot. Bonds63

About CID 167614526

CID 167614526 (PubChem CID 167614526) has the molecular formula C155H278BN24NaO40P3 and a molecular weight of 3244.78 g/mol.

Molecular Properties

Compound NameCID 167614526
PubChem CID167614526
Molecular FormulaC155H278BN24NaO40P3
Molecular Weight3244.78 g/mol
Exact Mass3242.97
IUPAC Name—
SMILESC.C.CC[C@@H](O)[C@@]1(C)OC(=O)N(CCCCN=[N+]=[N-])[C@@H]1[C@@H](C)CCC[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1OC(C)CC(N(C)C)C1P=O)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1.CC[C@@H](O)[C@@]1(C)OC(=O)N(CCCCN=[N+]=[N-])[C@@H]1[C@@H](C)N.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CCN[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@H](C)[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2P=O)[C@](C)(OC)C[C@@H](C)CCN[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C.CO.CO[C@](C)(C[C@@H](C)CC=O)[C@H](O[C@@H]1OC(C)CC(N(C)C)C1P=O)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1.[B].[C-]#N.[Na+]
InChIInChI=1S/C40H70N5O10P.C36H63N6O9P.C36H64N6O9.C26H44NO8P.C13H25N5O3.CN.CH4O.2CH4.B.Na/c1-14-30(46)40(10)33(45(37(48)55-40)21-16-15-20-42-43-41)25(3)19-17-18-24(2)23-39(9,50-13)34(27(5)31-28(6)35(47)54-38(7,8)53-31)52-36-32(56-49)29(44(11)12)22-26(4)51-36;1-12-27-36(8)30(42(34(45)51-36)18-14-13-16-39-40-37)25(6)38-17-15-21(2)20-35(7,47-11)31(23(4)28(43)24(5)32(44)49-27)50-33-29(52-46)26(41(9)10)19-22(3)48-33;1-12-27-36(8)30(42(34(46)51-36)18-14-13-16-39-40-37)25(6)38-17-15-21(2)20-35(7,47-11)31(23(4)28(43)24(5)32(45)49-27)50-33-29(44)26(41(9)10)19-22(3)48-33;1-15(11-12-28)14-26(7,31-10)22(17(3)20-18(4)23(29)35-25(5,6)34-20)33-24-21(36-30)19(27(8)9)13-16(2)32-24;1-4-10(19)13(3)11(9(2)14)18(12(20)21-13)8-6-5-7-16-17-15;2*1-2;;;;/h24-27,29-30,32-34,36,46H,14-23H2,1-13H3;21-27,29-31,33,38H,12-20H2,1-11H3;21-27,29-31,33,38,44H,12-20H2,1-11H3;12,15-17,19,21-22,24H,11,13-14H2,1-10H3;9-11,19H,4-8,14H2,1-3H3;;2H,1H3;2*1H4;;/q;;;;;-1;;;;;+1/t24-,25-,26?,27-,29?,30+,32?,33+,34+,36-,39+,40+;2*21-,22?,23-,24+,25+,26?,27+,29?,30+,31+,33-,35+,36+;15-,16?,17-,19?,21?,22+,24-,26+;9-,10-,11-,13-;;;;;;/m00001....../s1
InChIKeyBWRJKVKFPBXWEJ-BXHYFKHGSA-N
XLogP21.89
TPSA817.79 Ų
H-Bond Donors7
H-Bond Acceptors52
Rotatable Bonds63
Heavy Atoms224
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003244.78
LogP ≤ 521.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1052

Analyze CID 167614526 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

CID 167576994
CID 167576994
(4R,5S)-4-[(1R)-1-aminoethyl]-3-(4-azidobutyl)-5-[(1R)-1-hydroxypropyl]-5-methyl-1,3-oxazolidin-2-one;(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-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone;(1S,2R,5R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone;(4R,5S)-3-(4-azidobutyl)-4-[(2S,5R,7R,8R,9R)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-7-methoxy-5,7-dimethyl-4-oxo-9-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)decan-2-yl]-5-[(1R)-1-hydroxypropyl]-5-methyl-1,3-oxazolidin-2-one;(2R,4R,5R,6R)-5-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanoic acid;methane;methanol
CID 158421324
magnesium;(4R,5S)-4-[(1R)-1-aminoethyl]-3-(4-azidobutyl)-5-[(1R)-1-hydroxypropyl]-5-methyl-1,3-oxazolidin-2-one;(1S,2R,5R,8R,9R,11S,13S,14R)-15-(4-azidobutyl)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione;(4R,5S)-3-(4-azidobutyl)-5-[(1R)-1-hydroxypropyl]-4-[(1R)-1-[[(3R,4R)-3-methoxy-3,4-dimethyl-5-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)pentylidene]amino]ethyl]-5-methyl-1,3-oxazolidin-2-one;(4R,5S)-3-(4-azidobutyl)-5-[(1R)-1-hydroxypropyl]-4-[(2S,4S,6R,7R)-6-methoxy-4,6,7-trimethyl-8-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)octan-2-yl]-5-methyl-1,3-oxazolidin-2-one;carbanide;(4R)-4-[(2S,6R)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-3,3-dimethyl-5-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)pentanal
CID 167661276
(4R,5S)-3-(4-azidobutyl)-4-[(2S,5R,7R,8R,9R)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-7-methoxy-5,7-dimethyl-4-oxo-9-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)decan-2-yl]-5-[(1R)-1-hydroxypropyl]-5-methyl-1,3-oxazolidin-2-one
CID 158421325
CID 157195191
CID 157195191
(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
(4R,5S)-4-[(1R)-1-aminoethyl]-3-(4-azidobutyl)-5-[(1R)-1-hydroxypropyl]-5-methyl-1,3-oxazolidin-2-one;methane;prop-2-enyl N-[[(2S,5R,6S)-6-[(2R,3R,4R,6S,9S)-9-[(4R,5S)-3-(4-azidobutyl)-5-[(1R)-1-hydroxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)decan-3-yl]oxy-4-(dimethylamino)-5-methyloxan-2-yl]methyl]carbamate;prop-2-enyl N-[[(2S,5R,6S)-4-(dimethylamino)-6-[(2R,3R,4R,6R)-4-methoxy-4,6-dimethyl-7-oxo-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-5-methyloxan-2-yl]methyl]carbamate
CID 157367357
(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-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
(1S,2R,5R,7R,8R,9R,13S,14R)-15-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione
CID 157326668
(3R,5R,6R,7R)-6-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-5-methoxy-3,5-dimethyl-7-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)octanal
CID 134544366
(1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;(1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 159398499

Frequently Asked Questions

What is the IUPAC name of CID 167614526?
The IUPAC name of CID 167614526 (CID 167614526) is not available.
What is the SMILES notation for CID 167614526?
The canonical SMILES for CID 167614526 is C.C.CC[C@@H](O)[C@@]1(C)OC(=O)N(CCCCN=[N+]=[N-])[C@@H]1[C@@H](C)CCC[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1OC(C)CC(N(C)C)C1P=O)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1.CC[C@@H](O)[C@@]1(C)OC(=O)N(CCCCN=[N+]=[N-])[C@@H]1[C@@H](C)N.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CCN[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@H](C)[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2P=O)[C@](C)(OC)C[C@@H](C)CCN[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C.CO.CO[C@](C)(C[C@@H](C)CC=O)[C@H](O[C@@H]1OC(C)CC(N(C)C)C1P=O)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1.[B].[C-]#N.[Na+].
What is the InChIKey of CID 167614526?
The InChIKey is BWRJKVKFPBXWEJ-BXHYFKHGSA-N. The full InChI is InChI=1S/C40H70N5O10P.C36H63N6O9P.C36H64N6O9.C26H44NO8P.C13H25N5O3.CN.CH4O.2CH4.B.Na/c1-14-30(46)40(10)33(45(37(48)55-40)21-16-15-20-42-43-41)25(3)19-17-18-24(2)23-39(9,50-13)34(27(5)31-28(6)35(47)54-38(7,8)53-31)52-36-32(56-49)29(44(11)12)22-26(4)51-36;1-12-27-36(8)30(42(34(45)51-36)18-14-13-16-39-40-37)25(6)38-17-15-21(2)20-35(7,47-11)31(23(4)28(43)24(5)32(44)49-27)50-33-29(52-46)26(41(9)10)19-22(3)48-33;1-12-27-36(8)30(42(34(46)51-36)18-14-13-16-39-40-37)25(6)38-17-15-21(2)20-35(7,47-11)31(23(4)28(43)24(5)32(45)49-27)50-33-29(44)26(41(9)10)19-22(3)48-33;1-15(11-12-28)14-26(7,31-10)22(17(3)20-18(4)23(29)35-25(5,6)34-20)33-24-21(36-30)19(27(8)9)13-16(2)32-24;1-4-10(19)13(3)11(9(2)14)18(12(20)21-13)8-6-5-7-16-17-15;2*1-2;;;;/h24-27,29-30,32-34,36,46H,14-23H2,1-13H3;21-27,29-31,33,38H,12-20H2,1-11H3;21-27,29-31,33,38,44H,12-20H2,1-11H3;12,15-17,19,21-22,24H,11,13-14H2,1-10H3;9-11,19H,4-8,14H2,1-3H3;;2H,1H3;2*1H4;;/q;;;;;-1;;;;;+1/t24-,25-,26?,27-,29?,30+,32?,33+,34+,36-,39+,40+;2*21-,22?,23-,24+,25+,26?,27+,29?,30+,31+,33-,35+,36+;15-,16?,17-,19?,21?,22+,24-,26+;9-,10-,11-,13-;;;;;;/m00001....../s1.
What are the key properties of CID 167614526?
CID 167614526 has a molecular weight of 3244.78 g/mol, XLogP of 21.89, 63 rotatable bonds, 7 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167614526 is sourced from PubChem (CID 167614526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).