CID 158078341

C85H124BN8O21 — CID 158078341

About CID 158078341

CID 158078341 (PubChem CID 158078341) has the molecular formula C85H124BN8O21 and a molecular weight of 1604.77 g/mol.

Molecular Properties

• Compound Name: CID 158078341
• PubChem CID: 158078341
• Molecular Formula: C85H124BN8O21
• Molecular Weight: 1604.77 g/mol
• Exact Mass: 1603.90
• IUPAC Name: —
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4ccc(C)nc4)c3)C(=O)O[C@]12C.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@]1(C)OC(=O)n1ccnc1.[B]
• InChI: InChI=1S/C44H67N5O10.C41H57N3O11.B/c1-13-34-44(9)38(49(42(54)59-44)19-15-14-18-48-23-32(46-24-48)31-17-16-26(3)45-22-31)28(5)35(50)25(2)21-43(8,55-12)39(29(6)36(51)30(7)40(53)57-34)58-41-37(52)33(47(10)11)20-27(4)56-41;1-12-31-40(7,55-39(49)44-19-18-42-23-44)21-24(2)32(45)25(3)22-41(8,50-11)35(27(5)33(46)28(6)36(47)52-31)54-38-34(30(43(9)10)20-26(4)51-38)53-37(48)29-16-14-13-15-17-29;/h16-17,22-25,27-30,33-34,37-39,41,52H,13-15,18-21H2,1-12H3;13-19,21,23,25-28,30-31,34-35,38H,12,20,22H2,1-11H3;/b;24-21+;/t25-,27-,28+,29+,30-,33+,34-,37-,38-,39-,41+,43+,44-;25-,26-,27+,28-,30+,31-,34-,35-,38+,40+,41+;/m11./s1
• InChIKey: PNIPRGFNRSYIHT-NSBOYCOFSA-N
• XLogP: 10.28
• TPSA: 333.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 28
• Rotatable Bonds: 19
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1604.77
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	1
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158078341?

The IUPAC name of CID 158078341 (CID 158078341) is not available.

What is the SMILES notation for CID 158078341?

The canonical SMILES for CID 158078341 is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4ccc(C)nc4)c3)C(=O)O[C@]12C.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@]1(C)OC(=O)n1ccnc1.[B].

What is the InChIKey of CID 158078341?

The InChIKey is PNIPRGFNRSYIHT-NSBOYCOFSA-N. The full InChI is InChI=1S/C44H67N5O10.C41H57N3O11.B/c1-13-34-44(9)38(49(42(54)59-44)19-15-14-18-48-23-32(46-24-48)31-17-16-26(3)45-22-31)28(5)35(50)25(2)21-43(8,55-12)39(29(6)36(51)30(7)40(53)57-34)58-41-37(52)33(47(10)11)20-27(4)56-41;1-12-31-40(7,55-39(49)44-19-18-42-23-44)21-24(2)32(45)25(3)22-41(8,50-11)35(27(5)33(46)28(6)36(47)52-31)54-38-34(30(43(9)10)20-26(4)51-38)53-37(48)29-16-14-13-15-17-29;/h16-17,22-25,27-30,33-34,37-39,41,52H,13-15,18-21H2,1-12H3;13-19,21,23,25-28,30-31,34-35,38H,12,20,22H2,1-11H3;/b;24-21+;/t25-,27-,28+,29+,30-,33+,34-,37-,38-,39-,41+,43+,44-;25-,26-,27+,28-,30+,31-,34-,35-,38+,40+,41+;/m11./s1.

What are the key properties of CID 158078341?

CID 158078341 has a molecular weight of 1604.77 g/mol, XLogP of 10.28, 19 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158078341 is sourced from PubChem (CID 158078341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).