CID 159909827

C77H83B2BrN6NaO12 — CID 159909827

IUPAC—

SMILESC=CC[C@]1(c2ccccc2)CCN([C@@H](C)c2ccc(-c3cccnc3)cc2)C(=O)O1.C=CC[C@]1(c2ccccc2)CCN([C@@H](C)c2ccc(Br)cc2)C(=O)O1.C[C@@H](c1ccc(-c2cccnc2)cc1)N1CC[C@](CCO)(c2ccccc2)OC1=O.OB(O)c1cccnc1.OOO.[B].[H-].[Na+]

InChIInChI=1S/C26H26N2O2.C25H26N2O3.C21H22BrNO2.C5H6BNO2.B.Na.H2O3.H/c1-3-15-26(24-9-5-4-6-10-24)16-18-28(25(29)30-26)20(2)21-11-13-22(14-12-21)23-8-7-17-27-19-23;1-19(20-9-11-21(12-10-20)22-6-5-15-26-18-22)27-16-13-25(14-17-28,30-24(27)29)23-7-3-2-4-8-23;1-3-13-21(18-7-5-4-6-8-18)14-15-23(20(24)25-21)16(2)17-9-11-19(22)12-10-17;8-6(9)5-2-1-3-7-4-5;;;1-3-2;/h3-14,17,19-20H,1,15-16,18H2,2H3;2-12,15,18-19,28H,13-14,16-17H2,1H3;3-12,16H,1,13-15H2,2H3;1-4,8-9H;;;1-2H;/q;;;;;+1;;-1/t20-,26+;19-,25-;16-,21+;;;;;/m000...../s1

InChIKeyYRKAKEWIBZGCMO-SRLZDGBNSA-N

MW1409.06 g/mol

LogP12.32

Rot. Bonds18

About CID 159909827

CID 159909827 (PubChem CID 159909827) has the molecular formula C77H83B2BrN6NaO12 and a molecular weight of 1409.06 g/mol.

Molecular Properties

Compound Name	CID 159909827
PubChem CID	159909827
Molecular Formula	C77H83B2BrN6NaO12
Molecular Weight	1409.06 g/mol
Exact Mass	1407.53
IUPAC Name	—
SMILES	C=CC[C@]1(c2ccccc2)CCN([C@@H](C)c2ccc(-c3cccnc3)cc2)C(=O)O1.C=CC[C@]1(c2ccccc2)CCN([C@@H](C)c2ccc(Br)cc2)C(=O)O1.C[C@@H](c1ccc(-c2cccnc2)cc1)N1CC[C@](CCO)(c2ccccc2)OC1=O.OB(O)c1cccnc1.OOO.[B].[H-].[Na+]
InChI	InChI=1S/C26H26N2O2.C25H26N2O3.C21H22BrNO2.C5H6BNO2.B.Na.H2O3.H/c1-3-15-26(24-9-5-4-6-10-24)16-18-28(25(29)30-26)20(2)21-11-13-22(14-12-21)23-8-7-17-27-19-23;1-19(20-9-11-21(12-10-20)22-6-5-15-26-18-22)27-16-13-25(14-17-28,30-24(27)29)23-7-3-2-4-8-23;1-3-13-21(18-7-5-4-6-8-18)14-15-23(20(24)25-21)16(2)17-9-11-19(22)12-10-17;8-6(9)5-2-1-3-7-4-5;;;1-3-2;/h3-14,17,19-20H,1,15-16,18H2,2H3;2-12,15,18-19,28H,13-14,16-17H2,1H3;3-12,16H,1,13-15H2,2H3;1-4,8-9H;;;1-2H;/q;;;;;+1;;-1/t20-,26+;19-,25-;16-,21+;;;;;/m000...../s1
InChIKey	YRKAKEWIBZGCMO-SRLZDGBNSA-N
XLogP	12.32
TPSA	237.67 Å²
H-Bond Donors	5
H-Bond Acceptors	15
Rotatable Bonds	18
Heavy Atoms	99
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1409.06
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159909827?

The IUPAC name of CID 159909827 (CID 159909827) is not available.

What is the SMILES notation for CID 159909827?

The canonical SMILES for CID 159909827 is C=CC[C@]1(c2ccccc2)CCN([C@@H](C)c2ccc(-c3cccnc3)cc2)C(=O)O1.C=CC[C@]1(c2ccccc2)CCN([C@@H](C)c2ccc(Br)cc2)C(=O)O1.C[C@@H](c1ccc(-c2cccnc2)cc1)N1CC[C@](CCO)(c2ccccc2)OC1=O.OB(O)c1cccnc1.OOO.[B].[H-].[Na+].

What is the InChIKey of CID 159909827?

The InChIKey is YRKAKEWIBZGCMO-SRLZDGBNSA-N. The full InChI is InChI=1S/C26H26N2O2.C25H26N2O3.C21H22BrNO2.C5H6BNO2.B.Na.H2O3.H/c1-3-15-26(24-9-5-4-6-10-24)16-18-28(25(29)30-26)20(2)21-11-13-22(14-12-21)23-8-7-17-27-19-23;1-19(20-9-11-21(12-10-20)22-6-5-15-26-18-22)27-16-13-25(14-17-28,30-24(27)29)23-7-3-2-4-8-23;1-3-13-21(18-7-5-4-6-8-18)14-15-23(20(24)25-21)16(2)17-9-11-19(22)12-10-17;8-6(9)5-2-1-3-7-4-5;;;1-3-2;/h3-14,17,19-20H,1,15-16,18H2,2H3;2-12,15,18-19,28H,13-14,16-17H2,1H3;3-12,16H,1,13-15H2,2H3;1-4,8-9H;;;1-2H;/q;;;;;+1;;-1/t20-,26+;19-,25-;16-,21+;;;;;/m000...../s1.

What are the key properties of CID 159909827?

CID 159909827 has a molecular weight of 1409.06 g/mol, XLogP of 12.32, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159909827 is sourced from PubChem (CID 159909827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).