CID 160908593

C59H75B2N5O17 — CID 160908593

IUPAC—
SMILESC.CC1OC(=O)c2c(O)cc(OCCCCc3ncc[nH]3)cc2/C=C/CC(O)C(O)C(=O)/C=C\[C@H]1C.COCOc1cc(OCCN([B]C=O)Cc2nccn2[B]C=O)cc2c1C(=O)OC(C)[C@H](C)/C=C\C(=O)C1OC(C)(C)OC1C/C=C/2
InChIInChI=1S/C32H39B2N3O10.C26H32N2O7.CH4/c1-21-9-10-25(40)30-26(46-32(3,4)47-30)8-6-7-23-15-24(16-27(44-20-42-5)29(23)31(41)45-22(21)2)43-14-13-36(33-18-38)17-28-35-11-12-37(28)34-19-39;1-16-9-10-21(30)25(32)20(29)7-5-6-18-14-19(15-22(31)24(18)26(33)35-17(16)2)34-13-4-3-8-23-27-11-12-28-23;/h6-7,9-12,15-16,18-19,21-22,26,30H,8,13-14,17,20H2,1-5H3;5-6,9-12,14-17,20,25,29,31-32H,3-4,7-8,13H2,1-2H3,(H,27,28);1H4/b7-6+,10-9-;6-5+,10-9-;/t21-,22?,26?,30?;16-,17?,20?,25?;/m11./s1
InChIKeyJXEPLCXYKQYLQY-JZRRVIAHSA-N
MW1147.89 g/mol
LogP6.06
Rot. Bonds19

About CID 160908593

CID 160908593 (PubChem CID 160908593) has the molecular formula C59H75B2N5O17 and a molecular weight of 1147.89 g/mol.

Molecular Properties

Compound NameCID 160908593
PubChem CID160908593
Molecular FormulaC59H75B2N5O17
Molecular Weight1147.89 g/mol
Exact Mass1147.53
IUPAC Name—
SMILESC.CC1OC(=O)c2c(O)cc(OCCCCc3ncc[nH]3)cc2/C=C/CC(O)C(O)C(=O)/C=C\[C@H]1C.COCOc1cc(OCCN([B]C=O)Cc2nccn2[B]C=O)cc2c1C(=O)OC(C)[C@H](C)/C=C\C(=O)C1OC(C)(C)OC1C/C=C/2
InChIInChI=1S/C32H39B2N3O10.C26H32N2O7.CH4/c1-21-9-10-25(40)30-26(46-32(3,4)47-30)8-6-7-23-15-24(16-27(44-20-42-5)29(23)31(41)45-22(21)2)43-14-13-36(33-18-38)17-28-35-11-12-37(28)34-19-39;1-16-9-10-21(30)25(32)20(29)7-5-6-18-14-19(15-22(31)24(18)26(33)35-17(16)2)34-13-4-3-8-23-27-11-12-28-23;/h6-7,9-12,15-16,18-19,21-22,26,30H,8,13-14,17,20H2,1-5H3;5-6,9-12,14-17,20,25,29,31-32H,3-4,7-8,13H2,1-2H3,(H,27,28);1H4/b7-6+,10-9-;6-5+,10-9-;/t21-,22?,26?,30?;16-,17?,20?,25?;/m11./s1
InChIKeyJXEPLCXYKQYLQY-JZRRVIAHSA-N
XLogP6.06
TPSA286.69 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001147.89
LogP ≤ 56.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160908593?
The IUPAC name of CID 160908593 (CID 160908593) is not available.
What is the SMILES notation for CID 160908593?
The canonical SMILES for CID 160908593 is C.CC1OC(=O)c2c(O)cc(OCCCCc3ncc[nH]3)cc2/C=C/CC(O)C(O)C(=O)/C=C\[C@H]1C.COCOc1cc(OCCN([B]C=O)Cc2nccn2[B]C=O)cc2c1C(=O)OC(C)[C@H](C)/C=C\C(=O)C1OC(C)(C)OC1C/C=C/2.
What is the InChIKey of CID 160908593?
The InChIKey is JXEPLCXYKQYLQY-JZRRVIAHSA-N. The full InChI is InChI=1S/C32H39B2N3O10.C26H32N2O7.CH4/c1-21-9-10-25(40)30-26(46-32(3,4)47-30)8-6-7-23-15-24(16-27(44-20-42-5)29(23)31(41)45-22(21)2)43-14-13-36(33-18-38)17-28-35-11-12-37(28)34-19-39;1-16-9-10-21(30)25(32)20(29)7-5-6-18-14-19(15-22(31)24(18)26(33)35-17(16)2)34-13-4-3-8-23-27-11-12-28-23;/h6-7,9-12,15-16,18-19,21-22,26,30H,8,13-14,17,20H2,1-5H3;5-6,9-12,14-17,20,25,29,31-32H,3-4,7-8,13H2,1-2H3,(H,27,28);1H4/b7-6+,10-9-;6-5+,10-9-;/t21-,22?,26?,30?;16-,17?,20?,25?;/m11./s1.
What are the key properties of CID 160908593?
CID 160908593 has a molecular weight of 1147.89 g/mol, XLogP of 6.06, 19 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160908593 is sourced from PubChem (CID 160908593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).