CID 157471953

C159H144B30F13O52S7-5 — CID 157471953

IUPAC—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4(OC(=O)c5cc(C[B])cc(C[B])c5C[B])CC(OC(=O)c5c(C[B])ccc(C[B])c5C[B])(C2)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C3)C4)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(OC(=O)c5c(C[B])ccc(C[B])c5C[B])(C2)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C4)C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3CC4C2OS(=O)(=O)C4C3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3OS(=O)(=O)C4C3OC2C4C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC(OC(=O)c3cc(C[B])cc(C[B])c3C[B])C(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C(OC(=O)c3cc(C[B])cc(C[B])c3C[B])C2)c1
InChIInChI=1S/C44H41B9F2O11S.C40H36B9F3O11S.C34H34B6F2O9S.C21H20B3F3O10S2.C20H18B3F3O11S2/c1-23(44(54,55)67(60,61)62)63-39(59)40-17-41(64-36(56)30-6-24(8-45)4-28(12-49)32(30)14-51)20-42(18-40,65-37(57)31-7-25(9-46)5-29(13-50)33(31)15-52)22-43(19-40,21-41)66-38(58)35-27(11-48)3-2-26(10-47)34(35)16-53;41-9-19-1-22(12-44)29(15-47)26(4-19)36(53)60-25-7-32(61-37(54)27-5-20(10-42)2-23(13-45)30(27)16-48)35(39(56)63-34(40(50,51)52)18-64(57,58)59)33(8-25)62-38(55)28-6-21(11-43)3-24(14-46)31(28)17-49;1-18(34(41,42)52(46,47)48)49-30(45)31-6-20-7-32(15-31,50-28(43)24-5-19(9-35)4-23(12-38)25(24)13-39)17-33(8-20,16-31)51-29(44)27-22(11-37)3-2-21(10-36)26(27)14-40;22-4-8-1-9(5-23)13(6-24)10(2-8)19(28)36-16-11-3-12-17(16)37-39(33,34)18(12)15(11)20(29)35-14(21(25,26)27)7-38(30,31)32;21-3-7-1-8(4-22)10(5-23)9(2-7)18(27)36-14-13-12(17-16(35-13)15(14)37-39(17,32)33)19(28)34-11(20(24,25)26)6-38(29,30)31/h2-7,23H,8-22H2,1H3,(H,60,61,62);1-6,25,32-35H,7-18H2,(H,57,58,59);2-5,18,20H,6-17H2,1H3,(H,46,47,48);1-2,11-12,14-18H,3-7H2,(H,30,31,32);1-2,11-17H,3-6H2,(H,29,30,31)/p-5
InChIKeyYKQWPHMDAFGGCT-UHFFFAOYSA-I
MW3682.65 g/mol
LogP3.91
Rot. Bonds70

About CID 157471953

CID 157471953 (PubChem CID 157471953) has the molecular formula C159H144B30F13O52S7-5 and a molecular weight of 3682.65 g/mol.

Molecular Properties

Compound NameCID 157471953
PubChem CID157471953
Molecular FormulaC159H144B30F13O52S7-5
Molecular Weight3682.65 g/mol
Exact Mass3685.93
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4(OC(=O)c5cc(C[B])cc(C[B])c5C[B])CC(OC(=O)c5c(C[B])ccc(C[B])c5C[B])(C2)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C3)C4)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(OC(=O)c5c(C[B])ccc(C[B])c5C[B])(C2)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C4)C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3CC4C2OS(=O)(=O)C4C3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3OS(=O)(=O)C4C3OC2C4C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC(OC(=O)c3cc(C[B])cc(C[B])c3C[B])C(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C(OC(=O)c3cc(C[B])cc(C[B])c3C[B])C2)c1
InChIInChI=1S/C44H41B9F2O11S.C40H36B9F3O11S.C34H34B6F2O9S.C21H20B3F3O10S2.C20H18B3F3O11S2/c1-23(44(54,55)67(60,61)62)63-39(59)40-17-41(64-36(56)30-6-24(8-45)4-28(12-49)32(30)14-51)20-42(18-40,65-37(57)31-7-25(9-46)5-29(13-50)33(31)15-52)22-43(19-40,21-41)66-38(58)35-27(11-48)3-2-26(10-47)34(35)16-53;41-9-19-1-22(12-44)29(15-47)26(4-19)36(53)60-25-7-32(61-37(54)27-5-20(10-42)2-23(13-45)30(27)16-48)35(39(56)63-34(40(50,51)52)18-64(57,58)59)33(8-25)62-38(55)28-6-21(11-43)3-24(14-46)31(28)17-49;1-18(34(41,42)52(46,47)48)49-30(45)31-6-20-7-32(15-31,50-28(43)24-5-19(9-35)4-23(12-38)25(24)13-39)17-33(8-20,16-31)51-29(44)27-22(11-37)3-2-21(10-36)26(27)14-40;22-4-8-1-9(5-23)13(6-24)10(2-8)19(28)36-16-11-3-12-17(16)37-39(33,34)18(12)15(11)20(29)35-14(21(25,26)27)7-38(30,31)32;21-3-7-1-8(4-22)10(5-23)9(2-7)18(27)36-14-13-12(17-16(35-13)15(14)37-39(17,32)33)19(28)34-11(20(24,25)26)6-38(29,30)31/h2-7,23H,8-22H2,1H3,(H,60,61,62);1-6,25,32-35H,7-18H2,(H,57,58,59);2-5,18,20H,6-17H2,1H3,(H,46,47,48);1-2,11-12,14-18H,3-7H2,(H,30,31,32);1-2,11-17H,3-6H2,(H,29,30,31)/p-5
InChIKeyYKQWPHMDAFGGCT-UHFFFAOYSA-I
XLogP3.91
TPSA776.47 Ų
H-Bond Donors
H-Bond Acceptors52
Rotatable Bonds70
Heavy Atoms261
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003682.65
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1052

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Frequently Asked Questions

What is the IUPAC name of CID 157471953?
The IUPAC name of CID 157471953 (CID 157471953) is not available.
What is the SMILES notation for CID 157471953?
The canonical SMILES for CID 157471953 is [B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4(OC(=O)c5cc(C[B])cc(C[B])c5C[B])CC(OC(=O)c5c(C[B])ccc(C[B])c5C[B])(C2)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C3)C4)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(OC(=O)c5c(C[B])ccc(C[B])c5C[B])(C2)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C4)C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3CC4C2OS(=O)(=O)C4C3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3OS(=O)(=O)C4C3OC2C4C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC(OC(=O)c3cc(C[B])cc(C[B])c3C[B])C(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C(OC(=O)c3cc(C[B])cc(C[B])c3C[B])C2)c1.
What is the InChIKey of CID 157471953?
The InChIKey is YKQWPHMDAFGGCT-UHFFFAOYSA-I. The full InChI is InChI=1S/C44H41B9F2O11S.C40H36B9F3O11S.C34H34B6F2O9S.C21H20B3F3O10S2.C20H18B3F3O11S2/c1-23(44(54,55)67(60,61)62)63-39(59)40-17-41(64-36(56)30-6-24(8-45)4-28(12-49)32(30)14-51)20-42(18-40,65-37(57)31-7-25(9-46)5-29(13-50)33(31)15-52)22-43(19-40,21-41)66-38(58)35-27(11-48)3-2-26(10-47)34(35)16-53;41-9-19-1-22(12-44)29(15-47)26(4-19)36(53)60-25-7-32(61-37(54)27-5-20(10-42)2-23(13-45)30(27)16-48)35(39(56)63-34(40(50,51)52)18-64(57,58)59)33(8-25)62-38(55)28-6-21(11-43)3-24(14-46)31(28)17-49;1-18(34(41,42)52(46,47)48)49-30(45)31-6-20-7-32(15-31,50-28(43)24-5-19(9-35)4-23(12-38)25(24)13-39)17-33(8-20,16-31)51-29(44)27-22(11-37)3-2-21(10-36)26(27)14-40;22-4-8-1-9(5-23)13(6-24)10(2-8)19(28)36-16-11-3-12-17(16)37-39(33,34)18(12)15(11)20(29)35-14(21(25,26)27)7-38(30,31)32;21-3-7-1-8(4-22)10(5-23)9(2-7)18(27)36-14-13-12(17-16(35-13)15(14)37-39(17,32)33)19(28)34-11(20(24,25)26)6-38(29,30)31/h2-7,23H,8-22H2,1H3,(H,60,61,62);1-6,25,32-35H,7-18H2,(H,57,58,59);2-5,18,20H,6-17H2,1H3,(H,46,47,48);1-2,11-12,14-18H,3-7H2,(H,30,31,32);1-2,11-17H,3-6H2,(H,29,30,31)/p-5.
What are the key properties of CID 157471953?
CID 157471953 has a molecular weight of 3682.65 g/mol, XLogP of 3.91, 70 rotatable bonds, 0 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157471953 is sourced from PubChem (CID 157471953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).