CID 158341880

C100H194BCl2N13NaO24 — CID 158341880

IUPAC—
SMILESC.C1CCOC1.CC(C)(C)OC(=O)N[C@H](C(=O)O)C(C)(C)C.CC(C)[C@@H](CO)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)(C)C.CN1CCCC[C@@H]1C(=O)O.COC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)(C)C.COC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C.COC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NCl)C(C)(C)C.COC(=O)[C@H](C(C)C)N(C)Cl.[B].[H-].[Na+]
InChIInChI=1S/C20H37N3O4.C19H37N3O3.C18H34N2O5.C13H25ClN2O3.C11H21NO4.C7H14ClNO2.C7H13NO2.C4H8O.CH4.B.Na.H/c1-13(2)15(19(26)27-8)23(7)18(25)16(20(3,4)5)21-17(24)14-11-9-10-12-22(14)6;1-13(2)15(12-23)22(7)18(25)16(19(3,4)5)20-17(24)14-10-8-9-11-21(14)6;1-11(2)12(15(22)24-10)20(9)14(21)13(17(3,4)5)19-16(23)25-18(6,7)8;1-8(2)9(12(18)19-7)16(6)11(17)10(15-14)13(3,4)5;1-10(2,3)7(8(13)14)12-9(15)16-11(4,5)6;1-5(2)6(9(3)8)7(10)11-4;1-8-5-3-2-4-6(8)7(9)10;1-2-4-5-3-1;;;;/h13-16H,9-12H2,1-8H3,(H,21,24);13-16,23H,8-12H2,1-7H3,(H,20,24);11-13H,1-10H3,(H,19,23);8-10,15H,1-7H3;7H,1-6H3,(H,12,15)(H,13,14);5-6H,1-4H3;6H,2-5H2,1H3,(H,9,10);1-4H2;1H4;;;/q;;;;;;;;;;+1;-1/t14?,15-,16+;14?,15-,16-;12-,13+;9-,10+;7-;2*6-;;;;;/m0100101...../s1
InChIKeyKKXBKXRXUYVTIH-QPXNOQFMSA-N
MW2067.43 g/mol
LogP9.52
Rot. Bonds28

About CID 158341880

CID 158341880 (PubChem CID 158341880) has the molecular formula C100H194BCl2N13NaO24 and a molecular weight of 2067.43 g/mol.

Molecular Properties

Compound NameCID 158341880
PubChem CID158341880
Molecular FormulaC100H194BCl2N13NaO24
Molecular Weight2067.43 g/mol
Exact Mass2065.37
IUPAC Name—
SMILESC.C1CCOC1.CC(C)(C)OC(=O)N[C@H](C(=O)O)C(C)(C)C.CC(C)[C@@H](CO)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)(C)C.CN1CCCC[C@@H]1C(=O)O.COC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)(C)C.COC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C.COC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NCl)C(C)(C)C.COC(=O)[C@H](C(C)C)N(C)Cl.[B].[H-].[Na+]
InChIInChI=1S/C20H37N3O4.C19H37N3O3.C18H34N2O5.C13H25ClN2O3.C11H21NO4.C7H14ClNO2.C7H13NO2.C4H8O.CH4.B.Na.H/c1-13(2)15(19(26)27-8)23(7)18(25)16(20(3,4)5)21-17(24)14-11-9-10-12-22(14)6;1-13(2)15(12-23)22(7)18(25)16(19(3,4)5)20-17(24)14-10-8-9-11-21(14)6;1-11(2)12(15(22)24-10)20(9)14(21)13(17(3,4)5)19-16(23)25-18(6,7)8;1-8(2)9(12(18)19-7)16(6)11(17)10(15-14)13(3,4)5;1-10(2,3)7(8(13)14)12-9(15)16-11(4,5)6;1-5(2)6(9(3)8)7(10)11-4;1-8-5-3-2-4-6(8)7(9)10;1-2-4-5-3-1;;;;/h13-16H,9-12H2,1-8H3,(H,21,24);13-16,23H,8-12H2,1-7H3,(H,20,24);11-13H,1-10H3,(H,19,23);8-10,15H,1-7H3;7H,1-6H3,(H,12,15)(H,13,14);5-6H,1-4H3;6H,2-5H2,1H3,(H,9,10);1-4H2;1H4;;;/q;;;;;;;;;;+1;-1/t14?,15-,16+;14?,15-,16-;12-,13+;9-,10+;7-;2*6-;;;;;/m0100101...../s1
InChIKeyKKXBKXRXUYVTIH-QPXNOQFMSA-N
XLogP9.52
TPSA450.35 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds28
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002067.43
LogP ≤ 59.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze CID 158341880 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 158341880?
The IUPAC name of CID 158341880 (CID 158341880) is not available.
What is the SMILES notation for CID 158341880?
The canonical SMILES for CID 158341880 is C.C1CCOC1.CC(C)(C)OC(=O)N[C@H](C(=O)O)C(C)(C)C.CC(C)[C@@H](CO)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)(C)C.CN1CCCC[C@@H]1C(=O)O.COC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)(C)C.COC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C.COC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NCl)C(C)(C)C.COC(=O)[C@H](C(C)C)N(C)Cl.[B].[H-].[Na+].
What is the InChIKey of CID 158341880?
The InChIKey is KKXBKXRXUYVTIH-QPXNOQFMSA-N. The full InChI is InChI=1S/C20H37N3O4.C19H37N3O3.C18H34N2O5.C13H25ClN2O3.C11H21NO4.C7H14ClNO2.C7H13NO2.C4H8O.CH4.B.Na.H/c1-13(2)15(19(26)27-8)23(7)18(25)16(20(3,4)5)21-17(24)14-11-9-10-12-22(14)6;1-13(2)15(12-23)22(7)18(25)16(19(3,4)5)20-17(24)14-10-8-9-11-21(14)6;1-11(2)12(15(22)24-10)20(9)14(21)13(17(3,4)5)19-16(23)25-18(6,7)8;1-8(2)9(12(18)19-7)16(6)11(17)10(15-14)13(3,4)5;1-10(2,3)7(8(13)14)12-9(15)16-11(4,5)6;1-5(2)6(9(3)8)7(10)11-4;1-8-5-3-2-4-6(8)7(9)10;1-2-4-5-3-1;;;;/h13-16H,9-12H2,1-8H3,(H,21,24);13-16,23H,8-12H2,1-7H3,(H,20,24);11-13H,1-10H3,(H,19,23);8-10,15H,1-7H3;7H,1-6H3,(H,12,15)(H,13,14);5-6H,1-4H3;6H,2-5H2,1H3,(H,9,10);1-4H2;1H4;;;/q;;;;;;;;;;+1;-1/t14?,15-,16+;14?,15-,16-;12-,13+;9-,10+;7-;2*6-;;;;;/m0100101...../s1.
What are the key properties of CID 158341880?
CID 158341880 has a molecular weight of 2067.43 g/mol, XLogP of 9.52, 28 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158341880 is sourced from PubChem (CID 158341880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).