CID 158676770

C150H147B29F2O66S8-8 — CID 158676770

IUPAC—
SMILES[B]Cc1c(C[B])c(C[B])c(C(=O)O/C=C/C(=O)OCCS(=O)(=O)[O-])c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OC#CC(=O)OCCS(=O)(=O)[O-])c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C4)C3)c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OC2CC3CC2CC3C(=O)OCCS(=O)(=O)[O-])c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OC2CCC(C(=O)OCCS(=O)(=O)[O-])CC2)c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)Oc2ccc(C(=O)OCCS(=O)(=O)[O-])cc2)c(C(=O)O)c1C[B].[B]Cc1cc(C[B])c(CC(CC)C(=O)OCCS(=O)(=O)[O-])c(C[B])c1O.[B]Cc1cc(C[B])c(O)c(C(=O)OCCS(=O)(=O)[O-])c1
InChIInChI=1S/C25H26B4F2O9S.C22H24B4O9S.C21H24B4O9S.C21H18B4O9S.C17H16B4O9S.C17H14B4O9S.C16H21B3O6S.C11H12B2O6S/c26-6-14-15(7-27)17(9-29)19(18(20(32)33)16(14)8-28)21(34)40-24-4-12-1-13(5-24)3-23(2-12,10-24)22(35)39-11-25(30,31)41(36,37)38;23-6-13-14(7-24)16(9-26)19(18(20(27)28)15(13)8-25)22(30)35-17-5-10-3-11(17)4-12(10)21(29)34-1-2-36(31,32)33;2*22-7-13-14(8-23)16(10-25)18(17(19(26)27)15(13)9-24)21(29)34-12-3-1-11(2-4-12)20(28)33-5-6-35(30,31)32;2*18-5-9-10(6-19)12(8-21)15(14(16(23)24)11(9)7-20)17(25)30-2-1-13(22)29-3-4-31(26,27)28;1-2-10(16(21)25-3-4-26(22,23)24)6-13-11(7-17)5-12(8-18)15(20)14(13)9-19;12-5-7-3-8(6-13)10(14)9(4-7)11(15)19-1-2-20(16,17)18/h12-13H,1-11H2,(H,32,33)(H,36,37,38);10-12,17H,1-9H2,(H,27,28)(H,31,32,33);11-12H,1-10H2,(H,26,27)(H,30,31,32);1-4H,5-10H2,(H,26,27)(H,30,31,32);1-2H,3-8H2,(H,23,24)(H,26,27,28);3-8H2,(H,23,24)(H,26,27,28);5,10,20H,2-4,6-9H2,1H3,(H,22,23,24);3-4,14H,1-2,5-6H2,(H,16,17,18)/p-8/b;;;;2-1+;;;
InChIKeyDINRMMLBLXGDGL-YPJOPKGDSA-F
MW3613.84 g/mol
LogP-2.63
Rot. Bonds80

About CID 158676770

CID 158676770 (PubChem CID 158676770) has the molecular formula C150H147B29F2O66S8-8 and a molecular weight of 3613.84 g/mol.

Molecular Properties

Compound NameCID 158676770
PubChem CID158676770
Molecular FormulaC150H147B29F2O66S8-8
Molecular Weight3613.84 g/mol
Exact Mass3616.86
IUPAC Name—
SMILES[B]Cc1c(C[B])c(C[B])c(C(=O)O/C=C/C(=O)OCCS(=O)(=O)[O-])c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OC#CC(=O)OCCS(=O)(=O)[O-])c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C4)C3)c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OC2CC3CC2CC3C(=O)OCCS(=O)(=O)[O-])c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OC2CCC(C(=O)OCCS(=O)(=O)[O-])CC2)c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)Oc2ccc(C(=O)OCCS(=O)(=O)[O-])cc2)c(C(=O)O)c1C[B].[B]Cc1cc(C[B])c(CC(CC)C(=O)OCCS(=O)(=O)[O-])c(C[B])c1O.[B]Cc1cc(C[B])c(O)c(C(=O)OCCS(=O)(=O)[O-])c1
InChIInChI=1S/C25H26B4F2O9S.C22H24B4O9S.C21H24B4O9S.C21H18B4O9S.C17H16B4O9S.C17H14B4O9S.C16H21B3O6S.C11H12B2O6S/c26-6-14-15(7-27)17(9-29)19(18(20(32)33)16(14)8-28)21(34)40-24-4-12-1-13(5-24)3-23(2-12,10-24)22(35)39-11-25(30,31)41(36,37)38;23-6-13-14(7-24)16(9-26)19(18(20(27)28)15(13)8-25)22(30)35-17-5-10-3-11(17)4-12(10)21(29)34-1-2-36(31,32)33;2*22-7-13-14(8-23)16(10-25)18(17(19(26)27)15(13)9-24)21(29)34-12-3-1-11(2-4-12)20(28)33-5-6-35(30,31)32;2*18-5-9-10(6-19)12(8-21)15(14(16(23)24)11(9)7-20)17(25)30-2-1-13(22)29-3-4-31(26,27)28;1-2-10(16(21)25-3-4-26(22,23)24)6-13-11(7-17)5-12(8-18)15(20)14(13)9-19;12-5-7-3-8(6-13)10(14)9(4-7)11(15)19-1-2-20(16,17)18/h12-13H,1-11H2,(H,32,33)(H,36,37,38);10-12,17H,1-9H2,(H,27,28)(H,31,32,33);11-12H,1-10H2,(H,26,27)(H,30,31,32);1-4H,5-10H2,(H,26,27)(H,30,31,32);1-2H,3-8H2,(H,23,24)(H,26,27,28);3-8H2,(H,23,24)(H,26,27,28);5,10,20H,2-4,6-9H2,1H3,(H,22,23,24);3-4,14H,1-2,5-6H2,(H,16,17,18)/p-8/b;;;;2-1+;;;
InChIKeyDINRMMLBLXGDGL-YPJOPKGDSA-F
XLogP-2.63
TPSA1090.06 Ų
H-Bond Donors8
H-Bond Acceptors60
Rotatable Bonds80
Heavy Atoms255
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003613.84
LogP ≤ 5-2.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1060

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Frequently Asked Questions

What is the IUPAC name of CID 158676770?
The IUPAC name of CID 158676770 (CID 158676770) is not available.
What is the SMILES notation for CID 158676770?
The canonical SMILES for CID 158676770 is [B]Cc1c(C[B])c(C[B])c(C(=O)O/C=C/C(=O)OCCS(=O)(=O)[O-])c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OC#CC(=O)OCCS(=O)(=O)[O-])c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C4)C3)c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OC2CC3CC2CC3C(=O)OCCS(=O)(=O)[O-])c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OC2CCC(C(=O)OCCS(=O)(=O)[O-])CC2)c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)Oc2ccc(C(=O)OCCS(=O)(=O)[O-])cc2)c(C(=O)O)c1C[B].[B]Cc1cc(C[B])c(CC(CC)C(=O)OCCS(=O)(=O)[O-])c(C[B])c1O.[B]Cc1cc(C[B])c(O)c(C(=O)OCCS(=O)(=O)[O-])c1.
What is the InChIKey of CID 158676770?
The InChIKey is DINRMMLBLXGDGL-YPJOPKGDSA-F. The full InChI is InChI=1S/C25H26B4F2O9S.C22H24B4O9S.C21H24B4O9S.C21H18B4O9S.C17H16B4O9S.C17H14B4O9S.C16H21B3O6S.C11H12B2O6S/c26-6-14-15(7-27)17(9-29)19(18(20(32)33)16(14)8-28)21(34)40-24-4-12-1-13(5-24)3-23(2-12,10-24)22(35)39-11-25(30,31)41(36,37)38;23-6-13-14(7-24)16(9-26)19(18(20(27)28)15(13)8-25)22(30)35-17-5-10-3-11(17)4-12(10)21(29)34-1-2-36(31,32)33;2*22-7-13-14(8-23)16(10-25)18(17(19(26)27)15(13)9-24)21(29)34-12-3-1-11(2-4-12)20(28)33-5-6-35(30,31)32;2*18-5-9-10(6-19)12(8-21)15(14(16(23)24)11(9)7-20)17(25)30-2-1-13(22)29-3-4-31(26,27)28;1-2-10(16(21)25-3-4-26(22,23)24)6-13-11(7-17)5-12(8-18)15(20)14(13)9-19;12-5-7-3-8(6-13)10(14)9(4-7)11(15)19-1-2-20(16,17)18/h12-13H,1-11H2,(H,32,33)(H,36,37,38);10-12,17H,1-9H2,(H,27,28)(H,31,32,33);11-12H,1-10H2,(H,26,27)(H,30,31,32);1-4H,5-10H2,(H,26,27)(H,30,31,32);1-2H,3-8H2,(H,23,24)(H,26,27,28);3-8H2,(H,23,24)(H,26,27,28);5,10,20H,2-4,6-9H2,1H3,(H,22,23,24);3-4,14H,1-2,5-6H2,(H,16,17,18)/p-8/b;;;;2-1+;;;.
What are the key properties of CID 158676770?
CID 158676770 has a molecular weight of 3613.84 g/mol, XLogP of -2.63, 80 rotatable bonds, 8 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158676770 is sourced from PubChem (CID 158676770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).