CID 158130793

About CID 158130793

CID 158130793 (PubChem CID 158130793) has the molecular formula C120H160B7Cl4N10O22 and a molecular weight of 2312.14 g/mol.

Molecular Properties

Compound Name	CID 158130793
PubChem CID	158130793
Molecular Formula	C120H160B7Cl4N10O22
Molecular Weight	2312.14 g/mol
Exact Mass	2310.11
IUPAC Name	—
SMILES	C.C.C.C=CCCC[C@@H]1C[C@H]1OC(=O)C[C@H](C(=O)N1C[C@H](Oc2nc3cc(OC)ccc3nc2Cl)[C@@H](Cc2ccccc2)C1C(=O)OC(C)(C)C)C(C)(C)C.CC(C)(C)OC(=O)[C@@H]1[C@H](Cc2ccccc2)[C@@H](O)CN1C(=O)OC(C)(C)C.COc1ccc2nc(Cl)c(O[C@H]3CN(C(=O)OC(C)(C)C)[C@H](C(=O)OC(C)(C)C)[C@@H]3Cc3ccccc3)nc2c1.COc1ccc2nc(Cl)c(O[C@H]3CN[C@H](C(=O)OC(C)(C)C)[C@@H]3Cc3ccccc3)nc2c1.Cl.[B][B]B([B])B([B])[B]
InChI	InChI=1S/C41H52ClN3O7.C30H36ClN3O6.C25H28ClN3O4.C21H31NO5.3CH4.B7.ClH/c1-9-10-12-17-26-21-32(26)50-34(46)23-29(40(2,3)4)38(47)45-24-33(51-37-36(42)43-30-19-18-27(49-8)22-31(30)44-37)28(20-25-15-13-11-14-16-25)35(45)39(48)52-41(5,6)7;1-29(2,3)39-27(35)24-20(15-18-11-9-8-10-12-18)23(17-34(24)28(36)40-30(4,5)6)38-26-25(31)32-21-14-13-19(37-7)16-22(21)33-26;1-25(2,3)33-24(30)21-17(12-15-8-6-5-7-9-15)20(14-27-21)32-23-22(26)28-18-11-10-16(31-4)13-19(18)29-23;1-20(2,3)26-18(24)17-15(12-14-10-8-7-9-11-14)16(23)13-22(17)19(25)27-21(4,5)6;;;;1-5-7(4)6(2)3;/h9,11,13-16,18-19,22,26,28-29,32-33,35H,1,10,12,17,20-21,23-24H2,2-8H3;8-14,16,20,23-24H,15,17H2,1-7H3;5-11,13,17,20-21,27H,12,14H2,1-4H3;7-11,15-17,23H,12-13H2,1-6H3;3*1H4;;1H/t26-,28-,29-,32-,33+,35?;20-,23+,24+;17-,20+,21+;15-,16+,17+;;;;;/m1111...../s1
InChIKey	YFFQYHULTKPZNL-AFFSOOIVSA-N
XLogP	20.69
TPSA	375.87 Å²
H-Bond Donors	2
H-Bond Acceptors	29
Rotatable Bonds	31
Heavy Atoms	163
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2312.14
LogP ≤ 5	20.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 158130793?

The IUPAC name of CID 158130793 (CID 158130793) is not available.

What is the SMILES notation for CID 158130793?

The canonical SMILES for CID 158130793 is C.C.C.C=CCCC[C@@H]1C[C@H]1OC(=O)C[C@H](C(=O)N1C[C@H](Oc2nc3cc(OC)ccc3nc2Cl)[C@@H](Cc2ccccc2)C1C(=O)OC(C)(C)C)C(C)(C)C.CC(C)(C)OC(=O)[C@@H]1[C@H](Cc2ccccc2)[C@@H](O)CN1C(=O)OC(C)(C)C.COc1ccc2nc(Cl)c(O[C@H]3CN(C(=O)OC(C)(C)C)[C@H](C(=O)OC(C)(C)C)[C@@H]3Cc3ccccc3)nc2c1.COc1ccc2nc(Cl)c(O[C@H]3CN[C@H](C(=O)OC(C)(C)C)[C@@H]3Cc3ccccc3)nc2c1.Cl.[B][B]B([B])B([B])[B].

What is the InChIKey of CID 158130793?

The InChIKey is YFFQYHULTKPZNL-AFFSOOIVSA-N. The full InChI is InChI=1S/C41H52ClN3O7.C30H36ClN3O6.C25H28ClN3O4.C21H31NO5.3CH4.B7.ClH/c1-9-10-12-17-26-21-32(26)50-34(46)23-29(40(2,3)4)38(47)45-24-33(51-37-36(42)43-30-19-18-27(49-8)22-31(30)44-37)28(20-25-15-13-11-14-16-25)35(45)39(48)52-41(5,6)7;1-29(2,3)39-27(35)24-20(15-18-11-9-8-10-12-18)23(17-34(24)28(36)40-30(4,5)6)38-26-25(31)32-21-14-13-19(37-7)16-22(21)33-26;1-25(2,3)33-24(30)21-17(12-15-8-6-5-7-9-15)20(14-27-21)32-23-22(26)28-18-11-10-16(31-4)13-19(18)29-23;1-20(2,3)26-18(24)17-15(12-14-10-8-7-9-11-14)16(23)13-22(17)19(25)27-21(4,5)6;;;;1-5-7(4)6(2)3;/h9,11,13-16,18-19,22,26,28-29,32-33,35H,1,10,12,17,20-21,23-24H2,2-8H3;8-14,16,20,23-24H,15,17H2,1-7H3;5-11,13,17,20-21,27H,12,14H2,1-4H3;7-11,15-17,23H,12-13H2,1-6H3;3*1H4;;1H/t26-,28-,29-,32-,33+,35?;20-,23+,24+;17-,20+,21+;15-,16+,17+;;;;;/m1111...../s1.

What are the key properties of CID 158130793?

CID 158130793 has a molecular weight of 2312.14 g/mol, XLogP of 20.69, 31 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158130793 is sourced from PubChem (CID 158130793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).