CID 159207498

C169H204B4N16O34 — CID 159207498

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)[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)C1(C)C5=CC=C(C(=O)OC)C1C(=O)OC)c(C)c4CCC(=O)OCCO)C(CC(=C)OOCCO)=C3C.C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5CCC(=O)OCCO)C(CC(=C)OOCCO)=C4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC.O.O.[B].[B].[B].[B].[H][2H].[H][2H].[H][2H].[H][2H]
InChIInChI=1S/2C44H48N4O10.C40H42N4O7.C37H38N4O5.4CH4.4B.2H2O.4H2/c1-9-27-24(3)33-20-38-31-12-10-29(42(52)54-7)41(43(53)55-8)44(31,6)39(48-38)22-34-26(5)30(18-23(2)58-57-17-15-50)37(47-34)21-36-28(11-13-40(51)56-16-14-49)25(4)32(46-36)19-35(27)45-33;1-9-27-24(3)32-19-33-26(5)30(18-23(2)58-57-17-15-50)36(46-33)21-35-28(11-13-40(51)56-16-14-49)25(4)34(45-35)20-38-31-12-10-29(42(52)54-7)41(43(53)55-8)44(31,6)39(48-38)22-37(27)47-32;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;1-8-23-20(4)28-15-32-25-11-9-22(17-42)35(36(45)46-7)37(25,6)33(41-32)16-29-19(3)18(2)26(38-29)13-31-24(10-12-34(43)44)21(5)27(40-31)14-30(23)39-28;;;;;;;;;;;;;;/h9-10,12,19-22,41,45-46,49-50H,1-2,11,13-18H2,3-8H3;9-10,12,19-22,41,45,47,49-50H,1-2,11,13-18H2,3-8H3;10-11,13,15-18,20,27,37,41-42,45H,1,5,12,14H2,2-4,6-9H3;8-9,11,13-17,21,27,35,39-40H,1,10,12H2,2-7H3,(H,43,44);4*1H4;;;;;2*1H2;4*1H/b32-19-,33-20-,34-22-,35-19-,36-21-,37-21-,38-20-,39-22-;32-19-,33-19-,34-20-,35-21-,36-21-,37-22-,38-20-,39-22-;28-16?,30-15-,33-17-,34-18-;26-13-,28-15?,30-14-,33-16-;;;;;;;;;;;;;;/t41-,44+;;20?,27?,37-,40+;21?,27?,35-,37+;;;;;;;;;;;;;;/m0.00............../s1/i;;;;;;;;;;;;;;4*1+1
InChIKeyUAAQLKRROZOJFT-MLJGZBIOSA-N
MW3050.84 g/mol
LogP20.88
Rot. Bonds41

About CID 159207498

CID 159207498 (PubChem CID 159207498) has the molecular formula C169H204B4N16O34 and a molecular weight of 3050.84 g/mol.

Molecular Properties

Compound NameCID 159207498
PubChem CID159207498
Molecular FormulaC169H204B4N16O34
Molecular Weight3050.84 g/mol
Exact Mass3049.53
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)[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)C1(C)C5=CC=C(C(=O)OC)C1C(=O)OC)c(C)c4CCC(=O)OCCO)C(CC(=C)OOCCO)=C3C.C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5CCC(=O)OCCO)C(CC(=C)OOCCO)=C4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC.O.O.[B].[B].[B].[B].[H][2H].[H][2H].[H][2H].[H][2H]
InChIInChI=1S/2C44H48N4O10.C40H42N4O7.C37H38N4O5.4CH4.4B.2H2O.4H2/c1-9-27-24(3)33-20-38-31-12-10-29(42(52)54-7)41(43(53)55-8)44(31,6)39(48-38)22-34-26(5)30(18-23(2)58-57-17-15-50)37(47-34)21-36-28(11-13-40(51)56-16-14-49)25(4)32(46-36)19-35(27)45-33;1-9-27-24(3)32-19-33-26(5)30(18-23(2)58-57-17-15-50)36(46-33)21-35-28(11-13-40(51)56-16-14-49)25(4)34(45-35)20-38-31-12-10-29(42(52)54-7)41(43(53)55-8)44(31,6)39(48-38)22-37(27)47-32;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;1-8-23-20(4)28-15-32-25-11-9-22(17-42)35(36(45)46-7)37(25,6)33(41-32)16-29-19(3)18(2)26(38-29)13-31-24(10-12-34(43)44)21(5)27(40-31)14-30(23)39-28;;;;;;;;;;;;;;/h9-10,12,19-22,41,45-46,49-50H,1-2,11,13-18H2,3-8H3;9-10,12,19-22,41,45,47,49-50H,1-2,11,13-18H2,3-8H3;10-11,13,15-18,20,27,37,41-42,45H,1,5,12,14H2,2-4,6-9H3;8-9,11,13-17,21,27,35,39-40H,1,10,12H2,2-7H3,(H,43,44);4*1H4;;;;;2*1H2;4*1H/b32-19-,33-20-,34-22-,35-19-,36-21-,37-21-,38-20-,39-22-;32-19-,33-19-,34-20-,35-21-,36-21-,37-22-,38-20-,39-22-;28-16?,30-15-,33-17-,34-18-;26-13-,28-15?,30-14-,33-16-;;;;;;;;;;;;;;/t41-,44+;;20?,27?,37-,40+;21?,27?,35-,37+;;;;;;;;;;;;;;/m0.00............../s1/i;;;;;;;;;;;;;;4*1+1
InChIKeyUAAQLKRROZOJFT-MLJGZBIOSA-N
XLogP20.88
TPSA738.24 Ų
H-Bond Donors14
H-Bond Acceptors41
Rotatable Bonds41
Heavy Atoms223
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003050.84
LogP ≤ 520.88
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1041

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Frequently Asked Questions

What is the IUPAC name of CID 159207498?
The IUPAC name of CID 159207498 (CID 159207498) is not available.
What is the SMILES notation for CID 159207498?
The canonical SMILES for CID 159207498 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)[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)C1(C)C5=CC=C(C(=O)OC)C1C(=O)OC)c(C)c4CCC(=O)OCCO)C(CC(=C)OOCCO)=C3C.C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5CCC(=O)OCCO)C(CC(=C)OOCCO)=C4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC.O.O.[B].[B].[B].[B].[H][2H].[H][2H].[H][2H].[H][2H].
What is the InChIKey of CID 159207498?
The InChIKey is UAAQLKRROZOJFT-MLJGZBIOSA-N. The full InChI is InChI=1S/2C44H48N4O10.C40H42N4O7.C37H38N4O5.4CH4.4B.2H2O.4H2/c1-9-27-24(3)33-20-38-31-12-10-29(42(52)54-7)41(43(53)55-8)44(31,6)39(48-38)22-34-26(5)30(18-23(2)58-57-17-15-50)37(47-34)21-36-28(11-13-40(51)56-16-14-49)25(4)32(46-36)19-35(27)45-33;1-9-27-24(3)32-19-33-26(5)30(18-23(2)58-57-17-15-50)36(46-33)21-35-28(11-13-40(51)56-16-14-49)25(4)34(45-35)20-38-31-12-10-29(42(52)54-7)41(43(53)55-8)44(31,6)39(48-38)22-37(27)47-32;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;1-8-23-20(4)28-15-32-25-11-9-22(17-42)35(36(45)46-7)37(25,6)33(41-32)16-29-19(3)18(2)26(38-29)13-31-24(10-12-34(43)44)21(5)27(40-31)14-30(23)39-28;;;;;;;;;;;;;;/h9-10,12,19-22,41,45-46,49-50H,1-2,11,13-18H2,3-8H3;9-10,12,19-22,41,45,47,49-50H,1-2,11,13-18H2,3-8H3;10-11,13,15-18,20,27,37,41-42,45H,1,5,12,14H2,2-4,6-9H3;8-9,11,13-17,21,27,35,39-40H,1,10,12H2,2-7H3,(H,43,44);4*1H4;;;;;2*1H2;4*1H/b32-19-,33-20-,34-22-,35-19-,36-21-,37-21-,38-20-,39-22-;32-19-,33-19-,34-20-,35-21-,36-21-,37-22-,38-20-,39-22-;28-16?,30-15-,33-17-,34-18-;26-13-,28-15?,30-14-,33-16-;;;;;;;;;;;;;;/t41-,44+;;20?,27?,37-,40+;21?,27?,35-,37+;;;;;;;;;;;;;;/m0.00............../s1/i;;;;;;;;;;;;;;4*1+1.
What are the key properties of CID 159207498?
CID 159207498 has a molecular weight of 3050.84 g/mol, XLogP of 20.88, 41 rotatable bonds, 14 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159207498 is sourced from PubChem (CID 159207498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).