CID 167617204

C230H421FN19O58PSi — CID 167617204

IUPAC—
SMILESC.C.CCCCCCCC.CCCCCCCC.CC[C@@H](C)[C@@](C)(O)/C=C/C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1OC(C)CC(N(C)C)C1C)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1.CC[C@@H](O)[C@@](C)(O)/C=C/C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1OC(C)CC(N(C)C)C1C)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1.CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(O)C=O.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2C)[C@](C)(OC)C[C@@H](C)C(=O)/C=C/[C@]1(C)O.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2C)[C@](C)(OC)C[C@@H](C)C(=O)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)C2O)[C@](C)(OC)C[C@@H](C)C(=O)C[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C.CO.CO[C@](C)(C[C@@H](C)C(=O)CP(=O)(CO)CO)[C@H](O[C@@H]1OC(C)CC(N(C)C)C1C)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1.NF.[N-]=[N+]=NCCCCN
InChIInChI=1S/C35H59N5O9.C34H57N5O10.C34H59NO8.C33H57NO9.C30H51NO8.C29H52NO10P.C12H26O3Si.2C8H18.C4H10N4.CH4O.2CH4.FH2N/c1-12-28-35(8)27(40(33(44)49-35)16-14-13-15-37-38-36)18-26(41)20(2)19-34(7,45-11)30(23(5)29(42)24(6)31(43)47-28)48-32-22(4)25(39(9)10)17-21(3)46-32;1-11-26-34(7)25(39(32(44)49-34)15-13-12-14-36-37-35)17-24(40)19(2)18-33(6,45-10)29(21(4)27(41)22(5)30(43)47-26)48-31-28(42)23(38(8)9)16-20(3)46-31;1-15-21(3)33(10,38)17-16-27(36)20(2)19-34(11,39-14)29(24(6)28-25(7)30(37)43-32(8,9)42-28)41-31-23(5)26(35(12)13)18-22(4)40-31;1-14-26(36)32(9,38)16-15-25(35)19(2)18-33(10,39-13)28(22(5)27-23(6)29(37)43-31(7,8)42-27)41-30-21(4)24(34(11)12)17-20(3)40-30;1-12-24-29(7,35)14-13-23(32)17(2)16-30(8,36-11)26(20(5)25(33)21(6)27(34)38-24)39-28-19(4)22(31(9)10)15-18(3)37-28;1-17(23(33)14-41(35,15-31)16-32)13-29(8,36-11)25(20(4)24-21(5)26(34)40-28(6,7)39-24)38-27-19(3)22(30(9)10)12-18(2)37-27;1-8-10(12(5,14)9-13)15-16(6,7)11(2,3)4;2*1-3-5-7-8-6-4-2;5-3-1-2-4-7-8-6;1-2;;;1-2/h20-25,27-28,30,32H,12-19H2,1-11H3;19-23,25-26,28-29,31,42H,11-18H2,1-10H3;16-17,20-24,26,29,31,38H,15,18-19H2,1-14H3;15-16,19-22,24,26,28,30,36,38H,14,17-18H2,1-13H3;13-14,17-22,24,26,28,35H,12,15-16H2,1-11H3;17-20,22,25,27,31-32H,12-16H2,1-11H3;9-10,14H,8H2,1-7H3;2*3-8H2,1-2H3;1-5H2;2H,1H3;2*1H4;2H2/b;;17-16+;16-15+;14-13+;;;;;;;;;/t20-,21?,22?,23+,24-,25?,27-,28-,30-,32+,34-,35+;19-,20?,21+,22-,23?,25-,26-,28?,29-,31+,33-,34+;20-,21-,22?,23?,24+,26?,29-,31+,33+,34-;19-,20?,21?,22+,24?,26-,28-,30+,32+,33-;17-,18?,19?,20+,21-,22?,24-,26-,28+,29+,30-;17-,18?,19?,20+,22?,25-,27+,29-;10-,12+;;;;;;;/m1111111......./s1
InChIKeyLXIUVUDJSGLFBV-NXNDBAEGSA-N
MW4459.03 g/mol
LogP37.69
Rot. Bonds86

About CID 167617204

CID 167617204 (PubChem CID 167617204) has the molecular formula C230H421FN19O58PSi and a molecular weight of 4459.03 g/mol.

Molecular Properties

Compound NameCID 167617204
PubChem CID167617204
Molecular FormulaC230H421FN19O58PSi
Molecular Weight4459.03 g/mol
Exact Mass4456.01
IUPAC Name—
SMILESC.C.CCCCCCCC.CCCCCCCC.CC[C@@H](C)[C@@](C)(O)/C=C/C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1OC(C)CC(N(C)C)C1C)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1.CC[C@@H](O)[C@@](C)(O)/C=C/C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1OC(C)CC(N(C)C)C1C)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1.CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(O)C=O.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2C)[C@](C)(OC)C[C@@H](C)C(=O)/C=C/[C@]1(C)O.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2C)[C@](C)(OC)C[C@@H](C)C(=O)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)C2O)[C@](C)(OC)C[C@@H](C)C(=O)C[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C.CO.CO[C@](C)(C[C@@H](C)C(=O)CP(=O)(CO)CO)[C@H](O[C@@H]1OC(C)CC(N(C)C)C1C)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1.NF.[N-]=[N+]=NCCCCN
InChIInChI=1S/C35H59N5O9.C34H57N5O10.C34H59NO8.C33H57NO9.C30H51NO8.C29H52NO10P.C12H26O3Si.2C8H18.C4H10N4.CH4O.2CH4.FH2N/c1-12-28-35(8)27(40(33(44)49-35)16-14-13-15-37-38-36)18-26(41)20(2)19-34(7,45-11)30(23(5)29(42)24(6)31(43)47-28)48-32-22(4)25(39(9)10)17-21(3)46-32;1-11-26-34(7)25(39(32(44)49-34)15-13-12-14-36-37-35)17-24(40)19(2)18-33(6,45-10)29(21(4)27(41)22(5)30(43)47-26)48-31-28(42)23(38(8)9)16-20(3)46-31;1-15-21(3)33(10,38)17-16-27(36)20(2)19-34(11,39-14)29(24(6)28-25(7)30(37)43-32(8,9)42-28)41-31-23(5)26(35(12)13)18-22(4)40-31;1-14-26(36)32(9,38)16-15-25(35)19(2)18-33(10,39-13)28(22(5)27-23(6)29(37)43-31(7,8)42-27)41-30-21(4)24(34(11)12)17-20(3)40-30;1-12-24-29(7,35)14-13-23(32)17(2)16-30(8,36-11)26(20(5)25(33)21(6)27(34)38-24)39-28-19(4)22(31(9)10)15-18(3)37-28;1-17(23(33)14-41(35,15-31)16-32)13-29(8,36-11)25(20(4)24-21(5)26(34)40-28(6,7)39-24)38-27-19(3)22(30(9)10)12-18(2)37-27;1-8-10(12(5,14)9-13)15-16(6,7)11(2,3)4;2*1-3-5-7-8-6-4-2;5-3-1-2-4-7-8-6;1-2;;;1-2/h20-25,27-28,30,32H,12-19H2,1-11H3;19-23,25-26,28-29,31,42H,11-18H2,1-10H3;16-17,20-24,26,29,31,38H,15,18-19H2,1-14H3;15-16,19-22,24,26,28,30,36,38H,14,17-18H2,1-13H3;13-14,17-22,24,26,28,35H,12,15-16H2,1-11H3;17-20,22,25,27,31-32H,12-16H2,1-11H3;9-10,14H,8H2,1-7H3;2*3-8H2,1-2H3;1-5H2;2H,1H3;2*1H4;2H2/b;;17-16+;16-15+;14-13+;;;;;;;;;/t20-,21?,22?,23+,24-,25?,27-,28-,30-,32+,34-,35+;19-,20?,21+,22-,23?,25-,26-,28?,29-,31+,33-,34+;20-,21-,22?,23?,24+,26?,29-,31+,33+,34-;19-,20?,21?,22+,24?,26-,28-,30+,32+,33-;17-,18?,19?,20+,21-,22?,24-,26-,28+,29+,30-;17-,18?,19?,20+,22?,25-,27+,29-;10-,12+;;;;;;;/m1111111......./s1
InChIKeyLXIUVUDJSGLFBV-NXNDBAEGSA-N
XLogP37.69
TPSA1007.54 Ų
H-Bond Donors11
H-Bond Acceptors69
Rotatable Bonds86
Heavy Atoms310
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004459.03
LogP ≤ 537.69
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1069

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Related Compounds

6-[(E,2R,3R,4R,6R,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-10-hydroxy-4-methoxy-4,6,10-trimethyl-7-oxotridec-8-en-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one
CID 157443181
(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
(1S,2R,5R,7R,8R,9R,11R,14R)-8-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 121279127
CID 167614526
CID 167614526
CID 167576994
CID 167576994
(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
(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
(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
(1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[(4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione
CID 158060672
(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
prop-2-enyl N-[[(2S,5R,6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-5-methyloxan-2-yl]methyl]carbamate
CID 158010408
(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

Frequently Asked Questions

What is the IUPAC name of CID 167617204?
The IUPAC name of CID 167617204 (CID 167617204) is not available.
What is the SMILES notation for CID 167617204?
The canonical SMILES for CID 167617204 is C.C.CCCCCCCC.CCCCCCCC.CC[C@@H](C)[C@@](C)(O)/C=C/C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1OC(C)CC(N(C)C)C1C)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1.CC[C@@H](O)[C@@](C)(O)/C=C/C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1OC(C)CC(N(C)C)C1C)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1.CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(O)C=O.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2C)[C@](C)(OC)C[C@@H](C)C(=O)/C=C/[C@]1(C)O.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2C)[C@](C)(OC)C[C@@H](C)C(=O)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)C2O)[C@](C)(OC)C[C@@H](C)C(=O)C[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C.CO.CO[C@](C)(C[C@@H](C)C(=O)CP(=O)(CO)CO)[C@H](O[C@@H]1OC(C)CC(N(C)C)C1C)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1.NF.[N-]=[N+]=NCCCCN.
What is the InChIKey of CID 167617204?
The InChIKey is LXIUVUDJSGLFBV-NXNDBAEGSA-N. The full InChI is InChI=1S/C35H59N5O9.C34H57N5O10.C34H59NO8.C33H57NO9.C30H51NO8.C29H52NO10P.C12H26O3Si.2C8H18.C4H10N4.CH4O.2CH4.FH2N/c1-12-28-35(8)27(40(33(44)49-35)16-14-13-15-37-38-36)18-26(41)20(2)19-34(7,45-11)30(23(5)29(42)24(6)31(43)47-28)48-32-22(4)25(39(9)10)17-21(3)46-32;1-11-26-34(7)25(39(32(44)49-34)15-13-12-14-36-37-35)17-24(40)19(2)18-33(6,45-10)29(21(4)27(41)22(5)30(43)47-26)48-31-28(42)23(38(8)9)16-20(3)46-31;1-15-21(3)33(10,38)17-16-27(36)20(2)19-34(11,39-14)29(24(6)28-25(7)30(37)43-32(8,9)42-28)41-31-23(5)26(35(12)13)18-22(4)40-31;1-14-26(36)32(9,38)16-15-25(35)19(2)18-33(10,39-13)28(22(5)27-23(6)29(37)43-31(7,8)42-27)41-30-21(4)24(34(11)12)17-20(3)40-30;1-12-24-29(7,35)14-13-23(32)17(2)16-30(8,36-11)26(20(5)25(33)21(6)27(34)38-24)39-28-19(4)22(31(9)10)15-18(3)37-28;1-17(23(33)14-41(35,15-31)16-32)13-29(8,36-11)25(20(4)24-21(5)26(34)40-28(6,7)39-24)38-27-19(3)22(30(9)10)12-18(2)37-27;1-8-10(12(5,14)9-13)15-16(6,7)11(2,3)4;2*1-3-5-7-8-6-4-2;5-3-1-2-4-7-8-6;1-2;;;1-2/h20-25,27-28,30,32H,12-19H2,1-11H3;19-23,25-26,28-29,31,42H,11-18H2,1-10H3;16-17,20-24,26,29,31,38H,15,18-19H2,1-14H3;15-16,19-22,24,26,28,30,36,38H,14,17-18H2,1-13H3;13-14,17-22,24,26,28,35H,12,15-16H2,1-11H3;17-20,22,25,27,31-32H,12-16H2,1-11H3;9-10,14H,8H2,1-7H3;2*3-8H2,1-2H3;1-5H2;2H,1H3;2*1H4;2H2/b;;17-16+;16-15+;14-13+;;;;;;;;;/t20-,21?,22?,23+,24-,25?,27-,28-,30-,32+,34-,35+;19-,20?,21+,22-,23?,25-,26-,28?,29-,31+,33-,34+;20-,21-,22?,23?,24+,26?,29-,31+,33+,34-;19-,20?,21?,22+,24?,26-,28-,30+,32+,33-;17-,18?,19?,20+,21-,22?,24-,26-,28+,29+,30-;17-,18?,19?,20+,22?,25-,27+,29-;10-,12+;;;;;;;/m1111111......./s1.
What are the key properties of CID 167617204?
CID 167617204 has a molecular weight of 4459.03 g/mol, XLogP of 37.69, 86 rotatable bonds, 11 hydrogen bond donors, and 69 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167617204 is sourced from PubChem (CID 167617204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).