CID 159919834

C96H99Br3Cl2F2N8O16S21 — CID 159919834

IUPAC—
SMILESCC(=O)c1cn(CC(=O)O)c2cc(O)c(-c3cnc(C)nc3)cc12.COc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)cn2CC(=O)OC(C)(C)C.COc1cc2c(cc1Br)C(C(C)=O)=CC2.COc1cc2c(cc1Br)C=CC2.COc1cc2c(cc1Br)c(C(C)=O)cn2CC(=O)OC(C)(C)C.Cl.O=C(Cc1cccc(-c2ccccc2Cl)c1F)C1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S
InChIInChI=1S/C22H25N3O4.C18H16ClF2NO.C17H20BrNO4.C17H15N3O4.C12H11BrO2.C10H9BrO.ClH.S6.S5.S4.S3.S2.H2S/c1-13(26)18-11-25(12-21(27)29-22(3,4)5)19-8-20(28-6)16(7-17(18)19)15-9-23-14(2)24-10-15;19-15-7-2-1-5-13(15)14-6-3-4-11(18(14)21)8-17(23)16-9-12(20)10-22-16;1-10(20)12-8-19(9-16(21)23-17(2,3)4)14-7-15(22-5)13(18)6-11(12)14;1-9(21)14-7-20(8-17(23)24)15-4-16(22)12(3-13(14)15)11-5-18-10(2)19-6-11;1-7(14)9-4-3-8-5-12(15-2)11(13)6-10(8)9;1-12-10-6-8-4-2-3-7(8)5-9(10)11;;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h7-11H,12H2,1-6H3;1-7,12,16,22H,8-10H2;6-8H,9H2,1-5H3;3-7,22H,8H2,1-2H3,(H,23,24);4-6H,3H2,1-2H3;2-3,5-6H,4H2,1H3;1H;;;;;;1H2/t;12-,16?;;;;;;;;;;;/m.1.........../s1
InChIKeyRVBQHFMWEIPXNY-SPJCQDQHSA-N
MW2642.91 g/mol
LogP20.77
Rot. Bonds20

About CID 159919834

CID 159919834 (PubChem CID 159919834) has the molecular formula C96H99Br3Cl2F2N8O16S21 and a molecular weight of 2642.91 g/mol.

Molecular Properties

Compound NameCID 159919834
PubChem CID159919834
Molecular FormulaC96H99Br3Cl2F2N8O16S21
Molecular Weight2642.91 g/mol
Exact Mass2635.82
IUPAC Name—
SMILESCC(=O)c1cn(CC(=O)O)c2cc(O)c(-c3cnc(C)nc3)cc12.COc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)cn2CC(=O)OC(C)(C)C.COc1cc2c(cc1Br)C(C(C)=O)=CC2.COc1cc2c(cc1Br)C=CC2.COc1cc2c(cc1Br)c(C(C)=O)cn2CC(=O)OC(C)(C)C.Cl.O=C(Cc1cccc(-c2ccccc2Cl)c1F)C1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S
InChIInChI=1S/C22H25N3O4.C18H16ClF2NO.C17H20BrNO4.C17H15N3O4.C12H11BrO2.C10H9BrO.ClH.S6.S5.S4.S3.S2.H2S/c1-13(26)18-11-25(12-21(27)29-22(3,4)5)19-8-20(28-6)16(7-17(18)19)15-9-23-14(2)24-10-15;19-15-7-2-1-5-13(15)14-6-3-4-11(18(14)21)8-17(23)16-9-12(20)10-22-16;1-10(20)12-8-19(9-16(21)23-17(2,3)4)14-7-15(22-5)13(18)6-11(12)14;1-9(21)14-7-20(8-17(23)24)15-4-16(22)12(3-13(14)15)11-5-18-10(2)19-6-11;1-7(14)9-4-3-8-5-12(15-2)11(13)6-10(8)9;1-12-10-6-8-4-2-3-7(8)5-9(10)11;;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h7-11H,12H2,1-6H3;1-7,12,16,22H,8-10H2;6-8H,9H2,1-5H3;3-7,22H,8H2,1-2H3,(H,23,24);4-6H,3H2,1-2H3;2-3,5-6H,4H2,1H3;1H;;;;;;1H2/t;12-,16?;;;;;;;;;;;/m.1.........../s1
InChIKeyRVBQHFMWEIPXNY-SPJCQDQHSA-N
XLogP20.77
TPSA310.78 Ų
H-Bond Donors3
H-Bond Acceptors33
Rotatable Bonds20
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002642.91
LogP ≤ 520.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1033

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Frequently Asked Questions

What is the IUPAC name of CID 159919834?
The IUPAC name of CID 159919834 (CID 159919834) is not available.
What is the SMILES notation for CID 159919834?
The canonical SMILES for CID 159919834 is CC(=O)c1cn(CC(=O)O)c2cc(O)c(-c3cnc(C)nc3)cc12.COc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)cn2CC(=O)OC(C)(C)C.COc1cc2c(cc1Br)C(C(C)=O)=CC2.COc1cc2c(cc1Br)C=CC2.COc1cc2c(cc1Br)c(C(C)=O)cn2CC(=O)OC(C)(C)C.Cl.O=C(Cc1cccc(-c2ccccc2Cl)c1F)C1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.
What is the InChIKey of CID 159919834?
The InChIKey is RVBQHFMWEIPXNY-SPJCQDQHSA-N. The full InChI is InChI=1S/C22H25N3O4.C18H16ClF2NO.C17H20BrNO4.C17H15N3O4.C12H11BrO2.C10H9BrO.ClH.S6.S5.S4.S3.S2.H2S/c1-13(26)18-11-25(12-21(27)29-22(3,4)5)19-8-20(28-6)16(7-17(18)19)15-9-23-14(2)24-10-15;19-15-7-2-1-5-13(15)14-6-3-4-11(18(14)21)8-17(23)16-9-12(20)10-22-16;1-10(20)12-8-19(9-16(21)23-17(2,3)4)14-7-15(22-5)13(18)6-11(12)14;1-9(21)14-7-20(8-17(23)24)15-4-16(22)12(3-13(14)15)11-5-18-10(2)19-6-11;1-7(14)9-4-3-8-5-12(15-2)11(13)6-10(8)9;1-12-10-6-8-4-2-3-7(8)5-9(10)11;;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h7-11H,12H2,1-6H3;1-7,12,16,22H,8-10H2;6-8H,9H2,1-5H3;3-7,22H,8H2,1-2H3,(H,23,24);4-6H,3H2,1-2H3;2-3,5-6H,4H2,1H3;1H;;;;;;1H2/t;12-,16?;;;;;;;;;;;/m.1.........../s1.
What are the key properties of CID 159919834?
CID 159919834 has a molecular weight of 2642.91 g/mol, XLogP of 20.77, 20 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159919834 is sourced from PubChem (CID 159919834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).