CID 160578508

C79H119BN4NaO14 — CID 160578508

IUPAC—

SMILESCC(=O)OC(C)=O.CC1=C2C[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(CCNC(=O)OC(C)(C)C)[C@H]1[C@H]2C.CC1=C2C[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C.COCNCC(=O)c1ccccc1.C[C-]=O.O.[B]=O.[Na+]

InChIInChI=1S/C35H54N2O4.C28H41NO2.C10H13NO2.C4H6O3.C2H3O.BO.Na.H2O/c1-21-16-30-31(37(20-21)15-14-36-32(39)41-33(4,5)6)23(3)35(40-30)13-11-26-27-9-8-24-17-25(38)10-12-34(24,7)29(27)18-28(26)22(2)19-35;1-16-11-25-26(29-15-16)18(3)28(31-25)10-8-21-22-6-5-19-12-20(30)7-9-27(19,4)24(22)13-23(21)17(2)14-28;1-13-8-11-7-10(12)9-5-3-2-4-6-9;1-3(5)7-4(2)6;1-2-3;1-2;;/h17,21,23,26-27,29-31H,8-16,18-20H2,1-7H3,(H,36,39);12,16,18,21-22,24-26,29H,5-11,13-15H2,1-4H3;2-6,11H,7-8H2,1H3;1-2H3;1H3;;;1H2/q;;;;-1;;+1;/t21-,23+,26-,27-,29-,30+,31-,34-,35-;16-,18+,21-,22-,24-,25+,26-,27-,28-;;;;;;/m00....../s1

InChIKeySLMBNUSGVHYHIY-SEZFBTCHSA-N

MW1382.64 g/mol

LogP9.39

Rot. Bonds8

About CID 160578508

CID 160578508 (PubChem CID 160578508) has the molecular formula C79H119BN4NaO14 and a molecular weight of 1382.64 g/mol.

Molecular Properties

Compound Name	CID 160578508
PubChem CID	160578508
Molecular Formula	C79H119BN4NaO14
Molecular Weight	1382.64 g/mol
Exact Mass	1381.87
IUPAC Name	—
SMILES	CC(=O)OC(C)=O.CC1=C2C[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(CCNC(=O)OC(C)(C)C)[C@H]1[C@H]2C.CC1=C2C[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C.COCNCC(=O)c1ccccc1.C[C-]=O.O.[B]=O.[Na+]
InChI	InChI=1S/C35H54N2O4.C28H41NO2.C10H13NO2.C4H6O3.C2H3O.BO.Na.H2O/c1-21-16-30-31(37(20-21)15-14-36-32(39)41-33(4,5)6)23(3)35(40-30)13-11-26-27-9-8-24-17-25(38)10-12-34(24,7)29(27)18-28(26)22(2)19-35;1-16-11-25-26(29-15-16)18(3)28(31-25)10-8-21-22-6-5-19-12-20(30)7-9-27(19,4)24(22)13-23(21)17(2)14-28;1-13-8-11-7-10(12)9-5-3-2-4-6-9;1-3(5)7-4(2)6;1-2-3;1-2;;/h17,21,23,26-27,29-31H,8-16,18-20H2,1-7H3,(H,36,39);12,16,18,21-22,24-26,29H,5-11,13-15H2,1-4H3;2-6,11H,7-8H2,1H3;1-2H3;1H3;;;1H2/q;;;;-1;;+1;/t21-,23+,26-,27-,29-,30+,31-,34-,35-;16-,18+,21-,22-,24-,25+,26-,27-,28-;;;;;;/m00....../s1
InChIKey	SLMBNUSGVHYHIY-SEZFBTCHSA-N
XLogP	9.39
TPSA	253.54 Å²
H-Bond Donors	3
H-Bond Acceptors	16
Rotatable Bonds	8
Heavy Atoms	99
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1382.64
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 160578508?

The IUPAC name of CID 160578508 (CID 160578508) is not available.

What is the SMILES notation for CID 160578508?

The canonical SMILES for CID 160578508 is CC(=O)OC(C)=O.CC1=C2C[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(CCNC(=O)OC(C)(C)C)[C@H]1[C@H]2C.CC1=C2C[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C.COCNCC(=O)c1ccccc1.C[C-]=O.O.[B]=O.[Na+].

What is the InChIKey of CID 160578508?

The InChIKey is SLMBNUSGVHYHIY-SEZFBTCHSA-N. The full InChI is InChI=1S/C35H54N2O4.C28H41NO2.C10H13NO2.C4H6O3.C2H3O.BO.Na.H2O/c1-21-16-30-31(37(20-21)15-14-36-32(39)41-33(4,5)6)23(3)35(40-30)13-11-26-27-9-8-24-17-25(38)10-12-34(24,7)29(27)18-28(26)22(2)19-35;1-16-11-25-26(29-15-16)18(3)28(31-25)10-8-21-22-6-5-19-12-20(30)7-9-27(19,4)24(22)13-23(21)17(2)14-28;1-13-8-11-7-10(12)9-5-3-2-4-6-9;1-3(5)7-4(2)6;1-2-3;1-2;;/h17,21,23,26-27,29-31H,8-16,18-20H2,1-7H3,(H,36,39);12,16,18,21-22,24-26,29H,5-11,13-15H2,1-4H3;2-6,11H,7-8H2,1H3;1-2H3;1H3;;;1H2/q;;;;-1;;+1;/t21-,23+,26-,27-,29-,30+,31-,34-,35-;16-,18+,21-,22-,24-,25+,26-,27-,28-;;;;;;/m00....../s1.

What are the key properties of CID 160578508?

CID 160578508 has a molecular weight of 1382.64 g/mol, XLogP of 9.39, 8 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160578508 is sourced from PubChem (CID 160578508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).