CID 160776727

C119H200Cl7I2N21O28 — CID 160776727

IUPAC—

SMILESCC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N[C@H](CCCN=C(N)N)C(=O)O.Cc1cc(O)cc(C)c1C[C@H](CC(=O)[C@@H](CCCN=C(N)N)NC(=O)OC(C)(C)C)C(=O)O.Cc1cc(O)cc(C)c1C[C@H](CC(=O)[C@@H](CCCN=C(N)N)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.Cc1cc(O)cc(C)c1C[C@H](N)C(=O)OCc1ccccc1.Cl.Cl.Cl.Cl.Cl.ClCc1ccccc1.II.[2H]C(=O)OC(C)(C)C.[2H]C(=O)OC(C)(C)C.[2H]N[C@@H](CCCN=C(N)N)C(C)=O.[2H]N[C@@H](CCCN=C(N)N)C(C)=O.[3H]Cl.[3H]O

InChIInChI=1S/C30H42N4O6.C23H36N4O6.C18H21NO3.C11H22N4O4.C7H7Cl.2C7H16N4O.C6H12O2.2C5H10O2.6ClH.I2.H2O/c1-19-14-23(35)15-20(2)24(19)16-22(27(37)39-18-21-10-7-6-8-11-21)17-26(36)25(12-9-13-33-28(31)32)34-29(38)40-30(3,4)5;1-13-9-16(28)10-14(2)17(13)11-15(20(30)31)12-19(29)18(7-6-8-26-21(24)25)27-22(32)33-23(3,4)5;1-12-8-15(20)9-13(2)16(12)10-17(19)18(21)22-11-14-6-4-3-5-7-14;1-11(2,3)19-10(18)15-7(8(16)17)5-4-6-14-9(12)13;8-6-7-4-2-1-3-5-7;2*1-5(12)6(8)3-2-4-11-7(9)10;1-5(7)8-6(2,3)4;2*1-5(2,3)7-4-6;;;;;;;1-2;/h6-8,10-11,14-15,22,25,35H,9,12-13,16-18H2,1-5H3,(H,34,38)(H4,31,32,33);9-10,15,18,28H,6-8,11-12H2,1-5H3,(H,27,32)(H,30,31)(H4,24,25,26);3-9,17,20H,10-11,19H2,1-2H3;7H,4-6H2,1-3H3,(H,15,18)(H,16,17)(H4,12,13,14);1-5H,6H2;2*6H,2-4,8H2,1H3,(H4,9,10,11);1-4H3;2*4H,1-3H3;6*1H;;1H2/t22-,25-;15-,18-;17-;7-;;2*6-;;;;;;;;;;;/m1101.00.........../s1/i;;;;;;;;2*4D;;;;;;;;/hT2D2

InChIKeyQKCGTTAVLOELLX-JANQLQGWSA-N

MW2883.05 g/mol

LogP15.70

Rot. Bonds48

About CID 160776727

CID 160776727 (PubChem CID 160776727) has the molecular formula C119H200Cl7I2N21O28 and a molecular weight of 2883.05 g/mol.

Molecular Properties

Compound Name	CID 160776727
PubChem CID	160776727
Molecular Formula	C119H200Cl7I2N21O28
Molecular Weight	2883.05 g/mol
Exact Mass	2878.12
IUPAC Name	—
SMILES	CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N[C@H](CCCN=C(N)N)C(=O)O.Cc1cc(O)cc(C)c1C[C@H](CC(=O)[C@@H](CCCN=C(N)N)NC(=O)OC(C)(C)C)C(=O)O.Cc1cc(O)cc(C)c1C[C@H](CC(=O)[C@@H](CCCN=C(N)N)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.Cc1cc(O)cc(C)c1C[C@H](N)C(=O)OCc1ccccc1.Cl.Cl.Cl.Cl.Cl.ClCc1ccccc1.II.[2H]C(=O)OC(C)(C)C.[2H]C(=O)OC(C)(C)C.[2H]N[C@@H](CCCN=C(N)N)C(C)=O.[2H]N[C@@H](CCCN=C(N)N)C(C)=O.[3H]Cl.[3H]O
InChI	InChI=1S/C30H42N4O6.C23H36N4O6.C18H21NO3.C11H22N4O4.C7H7Cl.2C7H16N4O.C6H12O2.2C5H10O2.6ClH.I2.H2O/c1-19-14-23(35)15-20(2)24(19)16-22(27(37)39-18-21-10-7-6-8-11-21)17-26(36)25(12-9-13-33-28(31)32)34-29(38)40-30(3,4)5;1-13-9-16(28)10-14(2)17(13)11-15(20(30)31)12-19(29)18(7-6-8-26-21(24)25)27-22(32)33-23(3,4)5;1-12-8-15(20)9-13(2)16(12)10-17(19)18(21)22-11-14-6-4-3-5-7-14;1-11(2,3)19-10(18)15-7(8(16)17)5-4-6-14-9(12)13;8-6-7-4-2-1-3-5-7;21-5(12)6(8)3-2-4-11-7(9)10;1-5(7)8-6(2,3)4;21-5(2,3)7-4-6;;;;;;;1-2;/h6-8,10-11,14-15,22,25,35H,9,12-13,16-18H2,1-5H3,(H,34,38)(H4,31,32,33);9-10,15,18,28H,6-8,11-12H2,1-5H3,(H,27,32)(H,30,31)(H4,24,25,26);3-9,17,20H,10-11,19H2,1-2H3;7H,4-6H2,1-3H3,(H,15,18)(H,16,17)(H4,12,13,14);1-5H,6H2;26H,2-4,8H2,1H3,(H4,9,10,11);1-4H3;24H,1-3H3;61H;;1H2/t22-,25-;15-,18-;17-;7-;;26-;;;;;;;;;;;/m1101.00.........../s1/i;;;;;;;;2*4D;;;;;;;;/hT2D2
InChIKey	QKCGTTAVLOELLX-JANQLQGWSA-N
XLogP	15.70
TPSA	881.62 Å²
H-Bond Donors	21
H-Bond Acceptors	33
Rotatable Bonds	48
Heavy Atoms	177
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2883.05
LogP ≤ 5	15.70
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 160776727?

The IUPAC name of CID 160776727 (CID 160776727) is not available.

What is the SMILES notation for CID 160776727?

The canonical SMILES for CID 160776727 is CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N[C@H](CCCN=C(N)N)C(=O)O.Cc1cc(O)cc(C)c1C[C@H](CC(=O)[C@@H](CCCN=C(N)N)NC(=O)OC(C)(C)C)C(=O)O.Cc1cc(O)cc(C)c1C[C@H](CC(=O)[C@@H](CCCN=C(N)N)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.Cc1cc(O)cc(C)c1C[C@H](N)C(=O)OCc1ccccc1.Cl.Cl.Cl.Cl.Cl.ClCc1ccccc1.II.[2H]C(=O)OC(C)(C)C.[2H]C(=O)OC(C)(C)C.[2H]N[C@@H](CCCN=C(N)N)C(C)=O.[2H]N[C@@H](CCCN=C(N)N)C(C)=O.[3H]Cl.[3H]O.

What is the InChIKey of CID 160776727?

The InChIKey is QKCGTTAVLOELLX-JANQLQGWSA-N. The full InChI is InChI=1S/C30H42N4O6.C23H36N4O6.C18H21NO3.C11H22N4O4.C7H7Cl.2C7H16N4O.C6H12O2.2C5H10O2.6ClH.I2.H2O/c1-19-14-23(35)15-20(2)24(19)16-22(27(37)39-18-21-10-7-6-8-11-21)17-26(36)25(12-9-13-33-28(31)32)34-29(38)40-30(3,4)5;1-13-9-16(28)10-14(2)17(13)11-15(20(30)31)12-19(29)18(7-6-8-26-21(24)25)27-22(32)33-23(3,4)5;1-12-8-15(20)9-13(2)16(12)10-17(19)18(21)22-11-14-6-4-3-5-7-14;1-11(2,3)19-10(18)15-7(8(16)17)5-4-6-14-9(12)13;8-6-7-4-2-1-3-5-7;2*1-5(12)6(8)3-2-4-11-7(9)10;1-5(7)8-6(2,3)4;2*1-5(2,3)7-4-6;;;;;;;1-2;/h6-8,10-11,14-15,22,25,35H,9,12-13,16-18H2,1-5H3,(H,34,38)(H4,31,32,33);9-10,15,18,28H,6-8,11-12H2,1-5H3,(H,27,32)(H,30,31)(H4,24,25,26);3-9,17,20H,10-11,19H2,1-2H3;7H,4-6H2,1-3H3,(H,15,18)(H,16,17)(H4,12,13,14);1-5H,6H2;2*6H,2-4,8H2,1H3,(H4,9,10,11);1-4H3;2*4H,1-3H3;6*1H;;1H2/t22-,25-;15-,18-;17-;7-;;2*6-;;;;;;;;;;;/m1101.00.........../s1/i;;;;;;;;2*4D;;;;;;;;/hT2D2.

What are the key properties of CID 160776727?

CID 160776727 has a molecular weight of 2883.05 g/mol, XLogP of 15.70, 48 rotatable bonds, 21 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160776727 is sourced from PubChem (CID 160776727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).