CID 158498871

C127H139BBr3Cl7F6N18O23S10 — CID 158498871

IUPAC—
SMILESC.C.CC(=O)c1ccc(Cl)c(Br)c1.CC(C)(C)OC(=O)NCC(=O)c1ccc(Cl)c(Br)c1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC1(C)OB(c2cccc(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(N)=O)c4ccccc43)c2F)OC1(C)C.CCC(=O)c1ccc(Cl)c(-c2cccc(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(N)=O)c4ccccc43)c2F)c1.Cl.Cl.NCC(=O)c1ccc(Cl)c(-c2cccc(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(N)=O)c4ccccc43)c2F)c1.NCC(=O)c1ccc(Cl)c(Br)c1.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C30H26ClF2N5O4.C29H25ClF2N6O4.C27H30BF2N5O5.C13H15BrClNO3.C10H18O5.C8H7BrClNO.C8H6BrClO.2CH4.2ClH.S4.S3.S2.H2S/c1-2-25(39)16-10-11-21(31)20(12-16)18-7-5-8-22(27(18)33)35-30(42)24-13-17(32)14-37(24)26(40)15-38-23-9-4-3-6-19(23)28(36-38)29(34)41;30-20-9-8-15(24(39)12-33)10-19(20)17-5-3-6-21(26(17)32)35-29(42)23-11-16(31)13-37(23)25(40)14-38-22-7-2-1-4-18(22)27(36-38)28(34)41;1-26(2)27(3,4)40-28(39-26)17-9-7-10-18(22(17)30)32-25(38)20-12-15(29)13-34(20)21(36)14-35-19-11-6-5-8-16(19)23(33-35)24(31)37;1-13(2,3)19-12(18)16-7-11(17)8-4-5-10(15)9(14)6-8;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;9-6-3-5(8(12)4-11)1-2-7(6)10;1-5(11)6-2-3-8(10)7(9)4-6;;;;;1-3-4-2;1-3-2;1-2;/h3-12,17,24H,2,13-15H2,1H3,(H2,34,41)(H,35,42);1-10,16,23H,11-14,33H2,(H2,34,41)(H,35,42);5-11,15,20H,12-14H2,1-4H3,(H2,31,37)(H,32,38);4-6H,7H2,1-3H3,(H,16,18);1-6H3;1-3H,4,11H2;2-4H,1H3;2*1H4;2*1H;;;;1H2/t17-,24+;16-,23+;15-,20+;;;;;;;;;;;;/m111............/s1
InChIKeyPXWLTMZUJQTXLE-XEMUVQFASA-N
MW3218.96 g/mol
LogP24.67
Rot. Bonds28

About CID 158498871

CID 158498871 (PubChem CID 158498871) has the molecular formula C127H139BBr3Cl7F6N18O23S10 and a molecular weight of 3218.96 g/mol.

Molecular Properties

Compound NameCID 158498871
PubChem CID158498871
Molecular FormulaC127H139BBr3Cl7F6N18O23S10
Molecular Weight3218.96 g/mol
Exact Mass3210.28
IUPAC Name—
SMILESC.C.CC(=O)c1ccc(Cl)c(Br)c1.CC(C)(C)OC(=O)NCC(=O)c1ccc(Cl)c(Br)c1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC1(C)OB(c2cccc(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(N)=O)c4ccccc43)c2F)OC1(C)C.CCC(=O)c1ccc(Cl)c(-c2cccc(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(N)=O)c4ccccc43)c2F)c1.Cl.Cl.NCC(=O)c1ccc(Cl)c(-c2cccc(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(N)=O)c4ccccc43)c2F)c1.NCC(=O)c1ccc(Cl)c(Br)c1.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C30H26ClF2N5O4.C29H25ClF2N6O4.C27H30BF2N5O5.C13H15BrClNO3.C10H18O5.C8H7BrClNO.C8H6BrClO.2CH4.2ClH.S4.S3.S2.H2S/c1-2-25(39)16-10-11-21(31)20(12-16)18-7-5-8-22(27(18)33)35-30(42)24-13-17(32)14-37(24)26(40)15-38-23-9-4-3-6-19(23)28(36-38)29(34)41;30-20-9-8-15(24(39)12-33)10-19(20)17-5-3-6-21(26(17)32)35-29(42)23-11-16(31)13-37(23)25(40)14-38-22-7-2-1-4-18(22)27(36-38)28(34)41;1-26(2)27(3,4)40-28(39-26)17-9-7-10-18(22(17)30)32-25(38)20-12-15(29)13-34(20)21(36)14-35-19-11-6-5-8-16(19)23(33-35)24(31)37;1-13(2,3)19-12(18)16-7-11(17)8-4-5-10(15)9(14)6-8;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;9-6-3-5(8(12)4-11)1-2-7(6)10;1-5(11)6-2-3-8(10)7(9)4-6;;;;;1-3-4-2;1-3-2;1-2;/h3-12,17,24H,2,13-15H2,1H3,(H2,34,41)(H,35,42);1-10,16,23H,11-14,33H2,(H2,34,41)(H,35,42);5-11,15,20H,12-14H2,1-4H3,(H2,31,37)(H,32,38);4-6H,7H2,1-3H3,(H,16,18);1-6H3;1-3H,4,11H2;2-4H,1H3;2*1H4;2*1H;;;;1H2/t17-,24+;16-,23+;15-,20+;;;;;;;;;;;;/m111............/s1
InChIKeyPXWLTMZUJQTXLE-XEMUVQFASA-N
XLogP24.67
TPSA586.97 Ų
H-Bond Donors9
H-Bond Acceptors37
Rotatable Bonds28
Heavy Atoms195
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003218.96
LogP ≤ 524.67
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158498871?
The IUPAC name of CID 158498871 (CID 158498871) is not available.
What is the SMILES notation for CID 158498871?
The canonical SMILES for CID 158498871 is C.C.CC(=O)c1ccc(Cl)c(Br)c1.CC(C)(C)OC(=O)NCC(=O)c1ccc(Cl)c(Br)c1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC1(C)OB(c2cccc(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(N)=O)c4ccccc43)c2F)OC1(C)C.CCC(=O)c1ccc(Cl)c(-c2cccc(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(N)=O)c4ccccc43)c2F)c1.Cl.Cl.NCC(=O)c1ccc(Cl)c(-c2cccc(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(N)=O)c4ccccc43)c2F)c1.NCC(=O)c1ccc(Cl)c(Br)c1.S.S=S.S=S=S.S=S=S=S.
What is the InChIKey of CID 158498871?
The InChIKey is PXWLTMZUJQTXLE-XEMUVQFASA-N. The full InChI is InChI=1S/C30H26ClF2N5O4.C29H25ClF2N6O4.C27H30BF2N5O5.C13H15BrClNO3.C10H18O5.C8H7BrClNO.C8H6BrClO.2CH4.2ClH.S4.S3.S2.H2S/c1-2-25(39)16-10-11-21(31)20(12-16)18-7-5-8-22(27(18)33)35-30(42)24-13-17(32)14-37(24)26(40)15-38-23-9-4-3-6-19(23)28(36-38)29(34)41;30-20-9-8-15(24(39)12-33)10-19(20)17-5-3-6-21(26(17)32)35-29(42)23-11-16(31)13-37(23)25(40)14-38-22-7-2-1-4-18(22)27(36-38)28(34)41;1-26(2)27(3,4)40-28(39-26)17-9-7-10-18(22(17)30)32-25(38)20-12-15(29)13-34(20)21(36)14-35-19-11-6-5-8-16(19)23(33-35)24(31)37;1-13(2,3)19-12(18)16-7-11(17)8-4-5-10(15)9(14)6-8;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;9-6-3-5(8(12)4-11)1-2-7(6)10;1-5(11)6-2-3-8(10)7(9)4-6;;;;;1-3-4-2;1-3-2;1-2;/h3-12,17,24H,2,13-15H2,1H3,(H2,34,41)(H,35,42);1-10,16,23H,11-14,33H2,(H2,34,41)(H,35,42);5-11,15,20H,12-14H2,1-4H3,(H2,31,37)(H,32,38);4-6H,7H2,1-3H3,(H,16,18);1-6H3;1-3H,4,11H2;2-4H,1H3;2*1H4;2*1H;;;;1H2/t17-,24+;16-,23+;15-,20+;;;;;;;;;;;;/m111............/s1.
What are the key properties of CID 158498871?
CID 158498871 has a molecular weight of 3218.96 g/mol, XLogP of 24.67, 28 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158498871 is sourced from PubChem (CID 158498871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).