CID 158993868

About CID 158993868

CID 158993868 (PubChem CID 158993868) has the molecular formula C125H187BN11NaO32S and a molecular weight of 2421.78 g/mol.

Molecular Properties

Compound Name	CID 158993868
PubChem CID	158993868
Molecular Formula	C125H187BN11NaO32S
Molecular Weight	2421.78 g/mol
Exact Mass	2420.31
IUPAC Name	—
SMILES	C.CC(=O)O.CCOC(=O)C(=O)C(=O)OCC.CCOC(=O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2C[C@H]3CCC[C@@H](C2)C3)c1=O.CCO[BH-](OCC)OC(C)=O.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccccc1N.Nc1ccccc1NC1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCC[C@@H](C1)C2.O=C(O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2C[C@H]3CCC[C@@H](C2)C3)c1=O.O=C1CC2CCCC(C1)N2C1C[C@H]2CCC[C@@H](C1)C2.O=CO.O=O.OOO.OOOO.[Na+]
InChI	InChI=1S/C28H37N3O3.C26H33N3O3.C23H35N3.C17H27NO.C7H9N.C7H10O5.C7H8O3S.C6H14BO4.C2H4O2.CH2O2.CH4.Na.H2O4.H2O3.O2/c1-2-34-28(33)26-27(32)31(25-12-4-3-11-24(25)29-26)23-16-20-9-6-10-21(17-23)30(20)22-14-18-7-5-8-19(13-18)15-22;30-25-24(26(31)32)27-22-9-1-2-10-23(22)29(25)21-14-18-7-4-8-19(15-21)28(18)20-12-16-5-3-6-17(11-16)13-20;24-22-9-1-2-10-23(22)25-18-14-19-7-4-8-20(15-18)26(19)21-12-16-5-3-6-17(11-16)13-21;19-17-10-14-5-2-6-15(11-17)18(14)16-8-12-3-1-4-13(7-12)9-16;1-6-4-2-3-5-7(6)8;1-3-11-6(9)5(8)7(10)12-4-2;1-6-2-4-7(5-3-6)11(8,9)10;1-4-9-7(10-5-2)11-6(3)8;1-2(3)4;2-1-3;;;1-3-4-2;1-3-2;1-2/h3-4,11-12,18-23H,2,5-10,13-17H2,1H3;1-2,9-10,16-21H,3-8,11-15H2,(H,31,32);1-2,9-10,16-21,25H,3-8,11-15,24H2;12-16H,1-11H2;2-5H,8H2,1H3;3-4H2,1-2H3;2-5H,1H3,(H,8,9,10);7H,4-5H2,1-3H3;1H3,(H,3,4);1H,(H,2,3);1H4;;1-2H;1-2H;/q;;;;;;;-1;;;;+1;;;/t18-,19+,20-,21+,22?,23?;16-,17+,18-,19+,20?,21?;16-,17+,18?,19-,20+,21?;12-,13+,14?,15?,16?;;;;;;;;;;;
InChIKey	VZAZNKIWIIIVOA-ZRYYNOLSSA-N
XLogP	18.47
TPSA	613.63 Å²
H-Bond Donors	11
H-Bond Acceptors	39
Rotatable Bonds	22
Heavy Atoms	171
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2421.78
LogP ≤ 5	18.47
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 158993868?

The IUPAC name of CID 158993868 (CID 158993868) is not available.

What is the SMILES notation for CID 158993868?

The canonical SMILES for CID 158993868 is C.CC(=O)O.CCOC(=O)C(=O)C(=O)OCC.CCOC(=O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2C[C@H]3CCC[C@@H](C2)C3)c1=O.CCO[BH-](OCC)OC(C)=O.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccccc1N.Nc1ccccc1NC1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCC[C@@H](C1)C2.O=C(O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2C[C@H]3CCC[C@@H](C2)C3)c1=O.O=C1CC2CCCC(C1)N2C1C[C@H]2CCC[C@@H](C1)C2.O=CO.O=O.OOO.OOOO.[Na+].

What is the InChIKey of CID 158993868?

The InChIKey is VZAZNKIWIIIVOA-ZRYYNOLSSA-N. The full InChI is InChI=1S/C28H37N3O3.C26H33N3O3.C23H35N3.C17H27NO.C7H9N.C7H10O5.C7H8O3S.C6H14BO4.C2H4O2.CH2O2.CH4.Na.H2O4.H2O3.O2/c1-2-34-28(33)26-27(32)31(25-12-4-3-11-24(25)29-26)23-16-20-9-6-10-21(17-23)30(20)22-14-18-7-5-8-19(13-18)15-22;30-25-24(26(31)32)27-22-9-1-2-10-23(22)29(25)21-14-18-7-4-8-19(15-21)28(18)20-12-16-5-3-6-17(11-16)13-20;24-22-9-1-2-10-23(22)25-18-14-19-7-4-8-20(15-18)26(19)21-12-16-5-3-6-17(11-16)13-21;19-17-10-14-5-2-6-15(11-17)18(14)16-8-12-3-1-4-13(7-12)9-16;1-6-4-2-3-5-7(6)8;1-3-11-6(9)5(8)7(10)12-4-2;1-6-2-4-7(5-3-6)11(8,9)10;1-4-9-7(10-5-2)11-6(3)8;1-2(3)4;2-1-3;;;1-3-4-2;1-3-2;1-2/h3-4,11-12,18-23H,2,5-10,13-17H2,1H3;1-2,9-10,16-21H,3-8,11-15H2,(H,31,32);1-2,9-10,16-21,25H,3-8,11-15,24H2;12-16H,1-11H2;2-5H,8H2,1H3;3-4H2,1-2H3;2-5H,1H3,(H,8,9,10);7H,4-5H2,1-3H3;1H3,(H,3,4);1H,(H,2,3);1H4;;1-2H;1-2H;/q;;;;;;;-1;;;;+1;;;/t18-,19+,20-,21+,22?,23?;16-,17+,18-,19+,20?,21?;16-,17+,18?,19-,20+,21?;12-,13+,14?,15?,16?;;;;;;;;;;;.

What are the key properties of CID 158993868?

CID 158993868 has a molecular weight of 2421.78 g/mol, XLogP of 18.47, 22 rotatable bonds, 11 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158993868 is sourced from PubChem (CID 158993868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).