CID 158292790

About CID 158292790

CID 158292790 (PubChem CID 158292790) has the molecular formula C87H127B4Cl4N9O22S and a molecular weight of 1869.15 g/mol.

Molecular Properties

Compound Name	CID 158292790
PubChem CID	158292790
Molecular Formula	C87H127B4Cl4N9O22S
Molecular Weight	1869.15 g/mol
Exact Mass	1866.80
IUPAC Name	—
SMILES	C=CCCC[C@@H]1C[C@H]1OC(=O)C[C@H](C(=O)O)C(C)(C)C.CC[C@@H]1[C@@H](Oc2nc3cc(OC)ccc3nc2Cl)CN(C(=O)OC(C)(C)C)[C@@H]1C(=O)OC(C)(C)C.CC[C@@H]1[C@@H](Oc2nc3cc(OC)ccc3nc2Cl)CN[C@@H]1C(=O)OC(C)(C)C.CC[C@H]1[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C[C@@H]1O.COc1ccc2nc(Cl)c(S(C)(=O)=O)nc2c1.Cl.[B]B([B])[B].[H][2H]
InChI	InChI=1S/C25H34ClN3O6.C20H26ClN3O4.C16H29NO5.C16H26O4.C10H9ClN2O3S.B4.ClH.H2/c1-9-15-18(33-21-20(26)27-16-11-10-14(32-8)12-17(16)28-21)13-29(23(31)35-25(5,6)7)19(15)22(30)34-24(2,3)4;1-6-12-15(10-22-16(12)19(25)28-20(2,3)4)27-18-17(21)23-13-8-7-11(26-5)9-14(13)24-18;1-8-10-11(18)9-17(14(20)22-16(5,6)7)12(10)13(19)21-15(2,3)4;1-5-6-7-8-11-9-13(11)20-14(17)10-12(15(18)19)16(2,3)4;1-16-6-3-4-7-8(5-6)13-10(9(11)12-7)17(2,14)15;1-4(2)3;;/h10-12,15,18-19H,9,13H2,1-8H3;7-9,12,15-16,22H,6,10H2,1-5H3;10-12,18H,8-9H2,1-7H3;5,11-13H,1,6-10H2,2-4H3,(H,18,19);3-5H,1-2H3;;2*1H/t15-,18+,19+;12-,15+,16+;10-,11+,12+;11-,12-,13-;;;;/m1111..../s1/i;;;;;;;1+1
InChIKey	OBFUMWFWSIUQNY-BUIXESMGSA-N
XLogP	14.99
TPSA	391.47 Å²
H-Bond Donors	3
H-Bond Acceptors	28
Rotatable Bonds	22
Heavy Atoms	127
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1869.15
LogP ≤ 5	14.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

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 158292790?

The IUPAC name of CID 158292790 (CID 158292790) is not available.

What is the SMILES notation for CID 158292790?

The canonical SMILES for CID 158292790 is C=CCCC[C@@H]1C[C@H]1OC(=O)C[C@H](C(=O)O)C(C)(C)C.CC[C@@H]1[C@@H](Oc2nc3cc(OC)ccc3nc2Cl)CN(C(=O)OC(C)(C)C)[C@@H]1C(=O)OC(C)(C)C.CC[C@@H]1[C@@H](Oc2nc3cc(OC)ccc3nc2Cl)CN[C@@H]1C(=O)OC(C)(C)C.CC[C@H]1[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C[C@@H]1O.COc1ccc2nc(Cl)c(S(C)(=O)=O)nc2c1.Cl.[B]B([B])[B].[H][2H].

What is the InChIKey of CID 158292790?

The InChIKey is OBFUMWFWSIUQNY-BUIXESMGSA-N. The full InChI is InChI=1S/C25H34ClN3O6.C20H26ClN3O4.C16H29NO5.C16H26O4.C10H9ClN2O3S.B4.ClH.H2/c1-9-15-18(33-21-20(26)27-16-11-10-14(32-8)12-17(16)28-21)13-29(23(31)35-25(5,6)7)19(15)22(30)34-24(2,3)4;1-6-12-15(10-22-16(12)19(25)28-20(2,3)4)27-18-17(21)23-13-8-7-11(26-5)9-14(13)24-18;1-8-10-11(18)9-17(14(20)22-16(5,6)7)12(10)13(19)21-15(2,3)4;1-5-6-7-8-11-9-13(11)20-14(17)10-12(15(18)19)16(2,3)4;1-16-6-3-4-7-8(5-6)13-10(9(11)12-7)17(2,14)15;1-4(2)3;;/h10-12,15,18-19H,9,13H2,1-8H3;7-9,12,15-16,22H,6,10H2,1-5H3;10-12,18H,8-9H2,1-7H3;5,11-13H,1,6-10H2,2-4H3,(H,18,19);3-5H,1-2H3;;2*1H/t15-,18+,19+;12-,15+,16+;10-,11+,12+;11-,12-,13-;;;;/m1111..../s1/i;;;;;;;1+1.

What are the key properties of CID 158292790?

CID 158292790 has a molecular weight of 1869.15 g/mol, XLogP of 14.99, 22 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158292790 is sourced from PubChem (CID 158292790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).