CID 159919094

C315H354B44F9N18O59S3 — CID 159919094

IUPAC—
SMILESC.C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C.CC(=O)c1c(O)cccc1O.CC(C)(C)OC(=O)N1CCCC(=O)CC1.CC(C)(C)OC(=O)N1CCCC2(CC1)CC(=O)c1c(O)cccc1O2.CCN(CC)C(=O)c1ccc(B(O)O)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCCN(C(=O)OC(C)(C)C)CC3)Oc3cccc(OCOC)c32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCCN(C(=O)OC(C)(C)C)CC3)Oc3cccc(OCOC)c32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCCN(C(=O)OC(C)(C)C)CC3)Oc3cccc(OCOC)c32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCCNCC3)Oc3cccc(O)c32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCCNCC3)Oc3cccc(O)c32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCCNCC3)Oc3cccc(O)c32)cc1.COCOc1cccc2c1C(=O)CC1(CCCN(C(=O)OC(C)(C)C)CC1)O2.COCOc1cccc2c1C(OS(=O)(=O)C(F)(F)F)=CC1(CCCN(C(=O)OC(C)(C)C)CC1)O2.O=S(=O)(N(SOOC(F)(F)F)c1ccccc1)C(F)(F)F.[B][B]B([B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C43H4.3C32H42N2O6.3C25H30N2O3.C22H28F3NO8S.C21H29NO6.C19H25NO5.C11H16BNO3.C11H19NO3.C8H5F6NO4S2.C8H8O3.CH4.B43/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;3*1-7-33(8-2)29(35)24-15-13-23(14-16-24)25-21-32(39-27-12-9-11-26(28(25)27)38-22-37-6)17-10-19-34(20-18-32)30(36)40-31(3,4)5;3*1-3-27(4-2)24(29)19-11-9-18(10-12-19)20-17-25(13-6-15-26-16-14-25)30-22-8-5-7-21(28)23(20)22;1-20(2,3)33-19(27)26-11-6-9-21(10-12-26)13-17(34-35(28,29)22(23,24)25)18-15(31-14-30-4)7-5-8-16(18)32-21;1-20(2,3)28-19(24)22-11-6-9-21(10-12-22)13-15(23)18-16(26-14-25-4)7-5-8-17(18)27-21;1-18(2,3)25-17(23)20-10-5-8-19(9-11-20)12-14(22)16-13(21)6-4-7-15(16)24-19;1-3-13(4-2)11(14)9-5-7-10(8-6-9)12(15)16;1-11(2,3)15-10(14)12-7-4-5-9(13)6-8-12;9-7(10,11)18-19-20-15(6-4-2-1-3-5-6)21(16,17)8(12,13)14;1-5(9)8-6(10)3-2-4-7(8)11;;1-23-34(22)40(35(24(2)3)25(4)5)43(41(36(26(6)7)27(8)9)37(28(10)11)29(12)13)42(38(30(14)15)31(16)17)39(32(18)19)33(20)21/h1-2H2;3*9,11-16,21H,7-8,10,17-20,22H2,1-6H3;3*5,7-12,17,26,28H,3-4,6,13-16H2,1-2H3;5,7-8,13H,6,9-12,14H2,1-4H3;5,7-8H,6,9-14H2,1-4H3;4,6-7,21H,5,8-12H2,1-3H3;5-8,15-16H,3-4H2,1-2H3;4-8H2,1-3H3;1-5H;2-4,10-11H,1H3;1H4;
InChIKeyGHSIZLBRUBLABV-UHFFFAOYSA-N
MW6079.28 g/mol
LogP40.70
Rot. Bonds71

About CID 159919094

CID 159919094 (PubChem CID 159919094) has the molecular formula C315H354B44F9N18O59S3 and a molecular weight of 6079.28 g/mol.

Molecular Properties

Compound NameCID 159919094
PubChem CID159919094
Molecular FormulaC315H354B44F9N18O59S3
Molecular Weight6079.28 g/mol
Exact Mass6083.84
IUPAC Name—
SMILESC.C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C.CC(=O)c1c(O)cccc1O.CC(C)(C)OC(=O)N1CCCC(=O)CC1.CC(C)(C)OC(=O)N1CCCC2(CC1)CC(=O)c1c(O)cccc1O2.CCN(CC)C(=O)c1ccc(B(O)O)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCCN(C(=O)OC(C)(C)C)CC3)Oc3cccc(OCOC)c32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCCN(C(=O)OC(C)(C)C)CC3)Oc3cccc(OCOC)c32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCCN(C(=O)OC(C)(C)C)CC3)Oc3cccc(OCOC)c32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCCNCC3)Oc3cccc(O)c32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCCNCC3)Oc3cccc(O)c32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCCNCC3)Oc3cccc(O)c32)cc1.COCOc1cccc2c1C(=O)CC1(CCCN(C(=O)OC(C)(C)C)CC1)O2.COCOc1cccc2c1C(OS(=O)(=O)C(F)(F)F)=CC1(CCCN(C(=O)OC(C)(C)C)CC1)O2.O=S(=O)(N(SOOC(F)(F)F)c1ccccc1)C(F)(F)F.[B][B]B([B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C43H4.3C32H42N2O6.3C25H30N2O3.C22H28F3NO8S.C21H29NO6.C19H25NO5.C11H16BNO3.C11H19NO3.C8H5F6NO4S2.C8H8O3.CH4.B43/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;3*1-7-33(8-2)29(35)24-15-13-23(14-16-24)25-21-32(39-27-12-9-11-26(28(25)27)38-22-37-6)17-10-19-34(20-18-32)30(36)40-31(3,4)5;3*1-3-27(4-2)24(29)19-11-9-18(10-12-19)20-17-25(13-6-15-26-16-14-25)30-22-8-5-7-21(28)23(20)22;1-20(2,3)33-19(27)26-11-6-9-21(10-12-26)13-17(34-35(28,29)22(23,24)25)18-15(31-14-30-4)7-5-8-16(18)32-21;1-20(2,3)28-19(24)22-11-6-9-21(10-12-22)13-15(23)18-16(26-14-25-4)7-5-8-17(18)27-21;1-18(2,3)25-17(23)20-10-5-8-19(9-11-20)12-14(22)16-13(21)6-4-7-15(16)24-19;1-3-13(4-2)11(14)9-5-7-10(8-6-9)12(15)16;1-11(2,3)15-10(14)12-7-4-5-9(13)6-8-12;9-7(10,11)18-19-20-15(6-4-2-1-3-5-6)21(16,17)8(12,13)14;1-5(9)8-6(10)3-2-4-7(8)11;;1-23-34(22)40(35(24(2)3)25(4)5)43(41(36(26(6)7)27(8)9)37(28(10)11)29(12)13)42(38(30(14)15)31(16)17)39(32(18)19)33(20)21/h1-2H2;3*9,11-16,21H,7-8,10,17-20,22H2,1-6H3;3*5,7-12,17,26,28H,3-4,6,13-16H2,1-2H3;5,7-8,13H,6,9-12,14H2,1-4H3;5,7-8H,6,9-14H2,1-4H3;4,6-7,21H,5,8-12H2,1-3H3;5-8,15-16H,3-4H2,1-2H3;4-8H2,1-3H3;1-5H;2-4,10-11H,1H3;1H4;
InChIKeyGHSIZLBRUBLABV-UHFFFAOYSA-N
XLogP40.70
TPSA889.74 Ų
H-Bond Donors11
H-Bond Acceptors63
Rotatable Bonds71
Heavy Atoms448
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006079.28
LogP ≤ 540.70
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1063

Analyze CID 159919094 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 159919094?
The IUPAC name of CID 159919094 (CID 159919094) is not available.
What is the SMILES notation for CID 159919094?
The canonical SMILES for CID 159919094 is C.C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C.CC(=O)c1c(O)cccc1O.CC(C)(C)OC(=O)N1CCCC(=O)CC1.CC(C)(C)OC(=O)N1CCCC2(CC1)CC(=O)c1c(O)cccc1O2.CCN(CC)C(=O)c1ccc(B(O)O)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCCN(C(=O)OC(C)(C)C)CC3)Oc3cccc(OCOC)c32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCCN(C(=O)OC(C)(C)C)CC3)Oc3cccc(OCOC)c32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCCN(C(=O)OC(C)(C)C)CC3)Oc3cccc(OCOC)c32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCCNCC3)Oc3cccc(O)c32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCCNCC3)Oc3cccc(O)c32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCCNCC3)Oc3cccc(O)c32)cc1.COCOc1cccc2c1C(=O)CC1(CCCN(C(=O)OC(C)(C)C)CC1)O2.COCOc1cccc2c1C(OS(=O)(=O)C(F)(F)F)=CC1(CCCN(C(=O)OC(C)(C)C)CC1)O2.O=S(=O)(N(SOOC(F)(F)F)c1ccccc1)C(F)(F)F.[B][B]B([B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 159919094?
The InChIKey is GHSIZLBRUBLABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H4.3C32H42N2O6.3C25H30N2O3.C22H28F3NO8S.C21H29NO6.C19H25NO5.C11H16BNO3.C11H19NO3.C8H5F6NO4S2.C8H8O3.CH4.B43/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;3*1-7-33(8-2)29(35)24-15-13-23(14-16-24)25-21-32(39-27-12-9-11-26(28(25)27)38-22-37-6)17-10-19-34(20-18-32)30(36)40-31(3,4)5;3*1-3-27(4-2)24(29)19-11-9-18(10-12-19)20-17-25(13-6-15-26-16-14-25)30-22-8-5-7-21(28)23(20)22;1-20(2,3)33-19(27)26-11-6-9-21(10-12-26)13-17(34-35(28,29)22(23,24)25)18-15(31-14-30-4)7-5-8-16(18)32-21;1-20(2,3)28-19(24)22-11-6-9-21(10-12-22)13-15(23)18-16(26-14-25-4)7-5-8-17(18)27-21;1-18(2,3)25-17(23)20-10-5-8-19(9-11-20)12-14(22)16-13(21)6-4-7-15(16)24-19;1-3-13(4-2)11(14)9-5-7-10(8-6-9)12(15)16;1-11(2,3)15-10(14)12-7-4-5-9(13)6-8-12;9-7(10,11)18-19-20-15(6-4-2-1-3-5-6)21(16,17)8(12,13)14;1-5(9)8-6(10)3-2-4-7(8)11;;1-23-34(22)40(35(24(2)3)25(4)5)43(41(36(26(6)7)27(8)9)37(28(10)11)29(12)13)42(38(30(14)15)31(16)17)39(32(18)19)33(20)21/h1-2H2;3*9,11-16,21H,7-8,10,17-20,22H2,1-6H3;3*5,7-12,17,26,28H,3-4,6,13-16H2,1-2H3;5,7-8,13H,6,9-12,14H2,1-4H3;5,7-8H,6,9-14H2,1-4H3;4,6-7,21H,5,8-12H2,1-3H3;5-8,15-16H,3-4H2,1-2H3;4-8H2,1-3H3;1-5H;2-4,10-11H,1H3;1H4;.
What are the key properties of CID 159919094?
CID 159919094 has a molecular weight of 6079.28 g/mol, XLogP of 40.70, 71 rotatable bonds, 11 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159919094 is sourced from PubChem (CID 159919094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).