CID 159221469

C172H204B4N16O32 — CID 159221469

IUPAC—
SMILESC.C.C.C.C=Cc1c(C)c2[nH]/c1=C\C1NC(=C(CCC(=O)O)C1C)/C=C1\N=C(/C=C3\N=C(C=2)C2=CC=C(C(=O)OC)[C@@H](C(=O)OC)[C@]23C)C(C)=C1C.C=Cc1c(C)c2[nH]/c1=C\C1NC(=C(CCC(=O)OC)C1C)/C=C1\N=C(/C=C3\N=C(C=2)C2=CC=C(C(=O)OC)[C@@H](C(=O)OC)[C@]23C)C(C)=C1C(=C)O.C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)OCCO)c(CCC#COCCO)c4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC.C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C1(C)C5=CC=C(C(=O)OC)C1C(=O)OC)c(C)c4CCC(=O)OCCO)C(CCC#COCCO)=C3C.O.[B].[B].[B].[B].[H][2H].[H][2H].[H][2H].[H][2H]
InChIInChI=1S/2C45H48N4O9.C40H42N4O7.C38H40N4O6.4CH4.4B.H2O.4H2/c1-8-28-25(2)34-22-39-32-14-12-31(43(53)55-6)42(44(54)56-7)45(32,5)40(49-39)24-35-26(3)29(11-9-10-18-57-19-16-50)37(48-35)23-38-30(13-15-41(52)58-20-17-51)27(4)33(47-38)21-36(28)46-34;1-8-28-25(2)33-21-34-26(3)29(11-9-10-18-57-19-16-50)36(46-34)23-37-30(13-15-41(52)58-20-17-51)27(4)35(47-37)22-39-32-14-12-31(43(53)55-6)42(44(54)56-7)45(32,5)40(49-39)24-38(28)48-33;1-10-23-19(2)28-16-32-26-13-11-25(38(47)50-8)37(39(48)51-9)40(26,6)34(44-32)18-29-21(4)36(22(5)45)33(43-29)17-31-24(12-14-35(46)49-7)20(3)27(42-31)15-30(23)41-28;1-9-22-20(4)28-16-32-25-12-10-24(36(45)47-7)35(37(46)48-8)38(25,6)33(42-32)17-29-19(3)18(2)26(39-29)14-31-23(11-13-34(43)44)21(5)27(41-31)15-30(22)40-28;;;;;;;;;;;;;/h8,12,14,21-24,42,46,48,50-51H,1,9,11,13,15-17,19-20H2,2-7H3;8,12,14,21-24,42,47-48,50-51H,1,9,11,13,15-17,19-20H2,2-7H3;10-11,13,15-18,20,27,37,41-42,45H,1,5,12,14H2,2-4,6-9H3;9-10,12,14-17,21,27,35,40-41H,1,11,13H2,2-8H3,(H,43,44);4*1H4;;;;;1H2;4*1H/b33-21-,34-22-,35-24-,36-21-,37-23-,38-23-,39-22-,40-24-;33-21-,34-21-,35-22-,36-23-,37-23-,38-24-,39-22-,40-24-;28-16?,30-15-,33-17-,34-18-;26-14-,28-16?,30-15-,33-17-;;;;;;;;;;;;;/t42-,45+;;20?,27?,37-,40+;21?,27?,35-,38+;;;;;;;;;;;;;/m0.00............./s1/i;;;;;;;;;;;;;4*1+1
InChIKeyJNNVNWWRXHSVRZ-GPFKMBQLSA-N
MW3054.88 g/mol
LogP21.49
Rot. Bonds37

About CID 159221469

CID 159221469 (PubChem CID 159221469) has the molecular formula C172H204B4N16O32 and a molecular weight of 3054.88 g/mol.

Molecular Properties

Compound NameCID 159221469
PubChem CID159221469
Molecular FormulaC172H204B4N16O32
Molecular Weight3054.88 g/mol
Exact Mass3053.55
IUPAC Name—
SMILESC.C.C.C.C=Cc1c(C)c2[nH]/c1=C\C1NC(=C(CCC(=O)O)C1C)/C=C1\N=C(/C=C3\N=C(C=2)C2=CC=C(C(=O)OC)[C@@H](C(=O)OC)[C@]23C)C(C)=C1C.C=Cc1c(C)c2[nH]/c1=C\C1NC(=C(CCC(=O)OC)C1C)/C=C1\N=C(/C=C3\N=C(C=2)C2=CC=C(C(=O)OC)[C@@H](C(=O)OC)[C@]23C)C(C)=C1C(=C)O.C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)OCCO)c(CCC#COCCO)c4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC.C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C1(C)C5=CC=C(C(=O)OC)C1C(=O)OC)c(C)c4CCC(=O)OCCO)C(CCC#COCCO)=C3C.O.[B].[B].[B].[B].[H][2H].[H][2H].[H][2H].[H][2H]
InChIInChI=1S/2C45H48N4O9.C40H42N4O7.C38H40N4O6.4CH4.4B.H2O.4H2/c1-8-28-25(2)34-22-39-32-14-12-31(43(53)55-6)42(44(54)56-7)45(32,5)40(49-39)24-35-26(3)29(11-9-10-18-57-19-16-50)37(48-35)23-38-30(13-15-41(52)58-20-17-51)27(4)33(47-38)21-36(28)46-34;1-8-28-25(2)33-21-34-26(3)29(11-9-10-18-57-19-16-50)36(46-34)23-37-30(13-15-41(52)58-20-17-51)27(4)35(47-37)22-39-32-14-12-31(43(53)55-6)42(44(54)56-7)45(32,5)40(49-39)24-38(28)48-33;1-10-23-19(2)28-16-32-26-13-11-25(38(47)50-8)37(39(48)51-9)40(26,6)34(44-32)18-29-21(4)36(22(5)45)33(43-29)17-31-24(12-14-35(46)49-7)20(3)27(42-31)15-30(23)41-28;1-9-22-20(4)28-16-32-25-12-10-24(36(45)47-7)35(37(46)48-8)38(25,6)33(42-32)17-29-19(3)18(2)26(39-29)14-31-23(11-13-34(43)44)21(5)27(41-31)15-30(22)40-28;;;;;;;;;;;;;/h8,12,14,21-24,42,46,48,50-51H,1,9,11,13,15-17,19-20H2,2-7H3;8,12,14,21-24,42,47-48,50-51H,1,9,11,13,15-17,19-20H2,2-7H3;10-11,13,15-18,20,27,37,41-42,45H,1,5,12,14H2,2-4,6-9H3;9-10,12,14-17,21,27,35,40-41H,1,11,13H2,2-8H3,(H,43,44);4*1H4;;;;;1H2;4*1H/b33-21-,34-22-,35-24-,36-21-,37-23-,38-23-,39-22-,40-24-;33-21-,34-21-,35-22-,36-23-,37-23-,38-24-,39-22-,40-24-;28-16?,30-15-,33-17-,34-18-;26-14-,28-16?,30-15-,33-17-;;;;;;;;;;;;;/t42-,45+;;20?,27?,37-,40+;21?,27?,35-,38+;;;;;;;;;;;;;/m0.00............./s1/i;;;;;;;;;;;;;4*1+1
InChIKeyJNNVNWWRXHSVRZ-GPFKMBQLSA-N
XLogP21.49
TPSA697.51 Ų
H-Bond Donors14
H-Bond Acceptors40
Rotatable Bonds37
Heavy Atoms224
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003054.88
LogP ≤ 521.49
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1040

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Related Compounds

CID 159207498
CID 159207498
3-[(23R,24S)-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-9-yl]propanoic acid;3-[(23R,24S)-14-ethenyl-22,23-bis(methoxycarbonyl)-9-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-5-yl]propanoic acid
CID 74891359
dimethyl (19R,20S)-5-ethenyl-10,14-bis[3-(2-hydroxyethoxy)-3-oxopropyl]-4,9,15,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,21,23-dodecaene-20,21-dicarboxylate
CID 173481973
3-[(23S,24S)-9-(2-carboxyethyl)-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-5-yl]propanoic acid;methanol
CID 122198773
3-[9-(2-carboxyethyl)-20,21-bis(methoxycarbonyl)-15-(1-methoxyethyl)-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,21,23-dodecaen-5-yl]propanoic acid
CID 118856020
dimethyl (19R,20S)-10-[3-[2-(dimethylamino)ethyl-methylamino]-3-oxopropyl]-5-ethenyl-14-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,21,23-dodecaene-20,21-dicarboxylate
CID 169428574
(19R,20R,21R)-5-ethenyl-20-methoxycarbonyl-10,14-bis(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13(26),14,16,18(25),23-undecaene-21-carboxylic acid
CID 177427266
(2S)-2-amino-6-[3-[(23S,24R)-5-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13(26),14,16,18(25),19,21-dodecaen-9-yl]propanoylamino]hexanoic acid
CID 169427534
3-[18-(2-carboxyethyl)-13-ethenyl-8-ethyl-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid
CID 163674518
methyl 3-[(19R,20R,24R)-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-21,23-dioxo-22-phenyl-22,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.020,24]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,26-undecaen-14-yl]propanoate
CID 56653197
dimethyl (25'R,26'R)-16'-ethyl-5'-(3-methoxy-3-oxopropyl)-4',17',26',29'-tetramethylspiro[1,3-dithiolane-2,9'-12,27,28,30-tetrazaheptacyclo[18.6.1.13,6.110,13.115,18.07,11.021,26]triaconta-1,3,5,7(11),10(29),12,14,16,18,20(27),21,23-dodecaene]-24',25'-dicarboxylate
CID 10652746
(2S)-2-[3-[(23S,24R)-14-ethyl-7,9,22,23-tetrakis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-5-yl]propanoylamino]butanedioic acid
CID 127051920

Frequently Asked Questions

What is the IUPAC name of CID 159221469?
The IUPAC name of CID 159221469 (CID 159221469) is not available.
What is the SMILES notation for CID 159221469?
The canonical SMILES for CID 159221469 is C.C.C.C.C=Cc1c(C)c2[nH]/c1=C\C1NC(=C(CCC(=O)O)C1C)/C=C1\N=C(/C=C3\N=C(C=2)C2=CC=C(C(=O)OC)[C@@H](C(=O)OC)[C@]23C)C(C)=C1C.C=Cc1c(C)c2[nH]/c1=C\C1NC(=C(CCC(=O)OC)C1C)/C=C1\N=C(/C=C3\N=C(C=2)C2=CC=C(C(=O)OC)[C@@H](C(=O)OC)[C@]23C)C(C)=C1C(=C)O.C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)OCCO)c(CCC#COCCO)c4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC.C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C1(C)C5=CC=C(C(=O)OC)C1C(=O)OC)c(C)c4CCC(=O)OCCO)C(CCC#COCCO)=C3C.O.[B].[B].[B].[B].[H][2H].[H][2H].[H][2H].[H][2H].
What is the InChIKey of CID 159221469?
The InChIKey is JNNVNWWRXHSVRZ-GPFKMBQLSA-N. The full InChI is InChI=1S/2C45H48N4O9.C40H42N4O7.C38H40N4O6.4CH4.4B.H2O.4H2/c1-8-28-25(2)34-22-39-32-14-12-31(43(53)55-6)42(44(54)56-7)45(32,5)40(49-39)24-35-26(3)29(11-9-10-18-57-19-16-50)37(48-35)23-38-30(13-15-41(52)58-20-17-51)27(4)33(47-38)21-36(28)46-34;1-8-28-25(2)33-21-34-26(3)29(11-9-10-18-57-19-16-50)36(46-34)23-37-30(13-15-41(52)58-20-17-51)27(4)35(47-37)22-39-32-14-12-31(43(53)55-6)42(44(54)56-7)45(32,5)40(49-39)24-38(28)48-33;1-10-23-19(2)28-16-32-26-13-11-25(38(47)50-8)37(39(48)51-9)40(26,6)34(44-32)18-29-21(4)36(22(5)45)33(43-29)17-31-24(12-14-35(46)49-7)20(3)27(42-31)15-30(23)41-28;1-9-22-20(4)28-16-32-25-12-10-24(36(45)47-7)35(37(46)48-8)38(25,6)33(42-32)17-29-19(3)18(2)26(39-29)14-31-23(11-13-34(43)44)21(5)27(41-31)15-30(22)40-28;;;;;;;;;;;;;/h8,12,14,21-24,42,46,48,50-51H,1,9,11,13,15-17,19-20H2,2-7H3;8,12,14,21-24,42,47-48,50-51H,1,9,11,13,15-17,19-20H2,2-7H3;10-11,13,15-18,20,27,37,41-42,45H,1,5,12,14H2,2-4,6-9H3;9-10,12,14-17,21,27,35,40-41H,1,11,13H2,2-8H3,(H,43,44);4*1H4;;;;;1H2;4*1H/b33-21-,34-22-,35-24-,36-21-,37-23-,38-23-,39-22-,40-24-;33-21-,34-21-,35-22-,36-23-,37-23-,38-24-,39-22-,40-24-;28-16?,30-15-,33-17-,34-18-;26-14-,28-16?,30-15-,33-17-;;;;;;;;;;;;;/t42-,45+;;20?,27?,37-,40+;21?,27?,35-,38+;;;;;;;;;;;;;/m0.00............./s1/i;;;;;;;;;;;;;4*1+1.
What are the key properties of CID 159221469?
CID 159221469 has a molecular weight of 3054.88 g/mol, XLogP of 21.49, 37 rotatable bonds, 14 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159221469 is sourced from PubChem (CID 159221469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).