CID 158288307

C97H99B2N13O19 — CID 158288307

IUPAC—

SMILESCCC(NC(=O)c1ccc2ccc(OCCCNC(=O)NCc3ccccc3)cn2c1=O)c1ccccc1.O=C(O)CC(NC(=O)c1ccc2ccc(OCCCNC(=O)NCc3ccccc3)cn2c1=O)c1ccccc1.[B]C(=O)NCCCOc1ccc2ccc(C(=O)NC(CC)c3ccccc3)c(=O)n2c1.[B]C(=O)NCCCOc1ccc2ccc(C(=O)O)c(=O)n2c1

InChIInChI=1S/C30H30N4O6.C30H32N4O4.C23H24BN3O4.C14H13BN2O5/c35-27(36)18-26(22-10-5-2-6-11-22)33-28(37)25-15-13-23-12-14-24(20-34(23)29(25)38)40-17-7-16-31-30(39)32-19-21-8-3-1-4-9-21;1-2-27(23-12-7-4-8-13-23)33-28(35)26-17-15-24-14-16-25(21-34(24)29(26)36)38-19-9-18-31-30(37)32-20-22-10-5-3-6-11-22;1-2-20(16-7-4-3-5-8-16)26-21(28)19-12-10-17-9-11-18(15-27(17)22(19)29)31-14-6-13-25-23(24)30;15-14(21)16-6-1-7-22-10-4-2-9-3-5-11(13(19)20)12(18)17(9)8-10/h1-6,8-15,20,26H,7,16-19H2,(H,33,37)(H,35,36)(H2,31,32,39);3-8,10-17,21,27H,2,9,18-20H2,1H3,(H,33,35)(H2,31,32,37);3-5,7-12,15,20H,2,6,13-14H2,1H3,(H,25,30)(H,26,28);2-5,8H,1,6-7H2,(H,16,21)(H,19,20)

InChIKeyGJADDBMFXHVKBG-UHFFFAOYSA-N

MW1772.55 g/mol

LogP11.43

Rot. Bonds38

About CID 158288307

CID 158288307 (PubChem CID 158288307) has the molecular formula C97H99B2N13O19 and a molecular weight of 1772.55 g/mol.

Molecular Properties

Compound Name	CID 158288307
PubChem CID	158288307
Molecular Formula	C97H99B2N13O19
Molecular Weight	1772.55 g/mol
Exact Mass	1771.74
IUPAC Name	—
SMILES	CCC(NC(=O)c1ccc2ccc(OCCCNC(=O)NCc3ccccc3)cn2c1=O)c1ccccc1.O=C(O)CC(NC(=O)c1ccc2ccc(OCCCNC(=O)NCc3ccccc3)cn2c1=O)c1ccccc1.[B]C(=O)NCCCOc1ccc2ccc(C(=O)NC(CC)c3ccccc3)c(=O)n2c1.[B]C(=O)NCCCOc1ccc2ccc(C(=O)O)c(=O)n2c1
InChI	InChI=1S/C30H30N4O6.C30H32N4O4.C23H24BN3O4.C14H13BN2O5/c35-27(36)18-26(22-10-5-2-6-11-22)33-28(37)25-15-13-23-12-14-24(20-34(23)29(25)38)40-17-7-16-31-30(39)32-19-21-8-3-1-4-9-21;1-2-27(23-12-7-4-8-13-23)33-28(35)26-17-15-24-14-16-25(21-34(24)29(26)36)38-19-9-18-31-30(37)32-20-22-10-5-3-6-11-22;1-2-20(16-7-4-3-5-8-16)26-21(28)19-12-10-17-9-11-18(15-27(17)22(19)29)31-14-6-13-25-23(24)30;15-14(21)16-6-1-7-22-10-4-2-9-3-5-11(13(19)20)12(18)17(9)8-10/h1-6,8-15,20,26H,7,16-19H2,(H,33,37)(H,35,36)(H2,31,32,39);3-8,10-17,21,27H,2,9,18-20H2,1H3,(H,33,35)(H2,31,32,37);3-5,7-12,15,20H,2,6,13-14H2,1H3,(H,25,30)(H,26,28);2-5,8H,1,6-7H2,(H,16,21)(H,19,20)
InChIKey	GJADDBMFXHVKBG-UHFFFAOYSA-N
XLogP	11.43
TPSA	425.20 Å²
H-Bond Donors	11
H-Bond Acceptors	21
Rotatable Bonds	38
Heavy Atoms	131
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1772.55
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 158288307?

The IUPAC name of CID 158288307 (CID 158288307) is not available.

What is the SMILES notation for CID 158288307?

The canonical SMILES for CID 158288307 is CCC(NC(=O)c1ccc2ccc(OCCCNC(=O)NCc3ccccc3)cn2c1=O)c1ccccc1.O=C(O)CC(NC(=O)c1ccc2ccc(OCCCNC(=O)NCc3ccccc3)cn2c1=O)c1ccccc1.[B]C(=O)NCCCOc1ccc2ccc(C(=O)NC(CC)c3ccccc3)c(=O)n2c1.[B]C(=O)NCCCOc1ccc2ccc(C(=O)O)c(=O)n2c1.

What is the InChIKey of CID 158288307?

The InChIKey is GJADDBMFXHVKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O6.C30H32N4O4.C23H24BN3O4.C14H13BN2O5/c35-27(36)18-26(22-10-5-2-6-11-22)33-28(37)25-15-13-23-12-14-24(20-34(23)29(25)38)40-17-7-16-31-30(39)32-19-21-8-3-1-4-9-21;1-2-27(23-12-7-4-8-13-23)33-28(35)26-17-15-24-14-16-25(21-34(24)29(26)36)38-19-9-18-31-30(37)32-20-22-10-5-3-6-11-22;1-2-20(16-7-4-3-5-8-16)26-21(28)19-12-10-17-9-11-18(15-27(17)22(19)29)31-14-6-13-25-23(24)30;15-14(21)16-6-1-7-22-10-4-2-9-3-5-11(13(19)20)12(18)17(9)8-10/h1-6,8-15,20,26H,7,16-19H2,(H,33,37)(H,35,36)(H2,31,32,39);3-8,10-17,21,27H,2,9,18-20H2,1H3,(H,33,35)(H2,31,32,37);3-5,7-12,15,20H,2,6,13-14H2,1H3,(H,25,30)(H,26,28);2-5,8H,1,6-7H2,(H,16,21)(H,19,20).

What are the key properties of CID 158288307?

CID 158288307 has a molecular weight of 1772.55 g/mol, XLogP of 11.43, 38 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158288307 is sourced from PubChem (CID 158288307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).