CID 167576994

C133H219BN19NaO31P3 — CID 167576994

About CID 167576994

CID 167576994 (PubChem CID 167576994) has the molecular formula C133H219BN19NaO31P3 and a molecular weight of 2707.04 g/mol.

Molecular Properties

• Compound Name: CID 167576994
• PubChem CID: 167576994
• Molecular Formula: C133H219BN19NaO31P3
• Molecular Weight: 2707.04 g/mol
• Exact Mass: 2705.53
• IUPAC Name: —
• SMILES: C.C.CC[C@@H](O)[C@@]1(C)OC(=O)N(CCCCN=[N+]=[N-])[C@@H]1[C@@H](Cc1ccccc1)NC[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1OC(C)CC(N(C)C)C1P=O)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1.CC[C@@H](O)[C@@]1(C)OC(=O)N(CCCCN=[N+]=[N-])[C@@H]1[C@H](N)Cc1ccccc1.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2P=O)[C@](C)(OC)C[C@@H](C)CN[C@H](Cc2ccccc2)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C.CO.CO[C@](C)(C[C@@H](C)C=O)[C@H](O[C@@H]1OC(C)CC(N(C)C)C1P=O)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1.[B].[C-]#N.[Na+]
• InChI: InChI=1S/C44H71N6O10P.C41H65N6O9P.C25H42NO8P.C19H29N5O3.CN.CH4O.2CH4.B.Na/c1-13-34(51)44(9)37(50(41(53)60-44)22-18-17-21-47-48-45)32(24-31-19-15-14-16-20-31)46-26-27(2)25-43(8,55-12)38(29(4)35-30(5)39(52)59-42(6,7)58-35)57-40-36(61-54)33(49(10)11)23-28(3)56-40;1-11-32-41(7)35(47(39(50)56-41)20-16-15-19-44-45-42)30(22-29-17-13-12-14-18-29)43-24-25(2)23-40(6,52-10)36(27(4)33(48)28(5)37(49)54-32)55-38-34(57-51)31(46(8)9)21-26(3)53-38;1-14(13-27)12-25(7,30-10)21(16(3)19-17(4)22(28)34-24(5,6)33-19)32-23-20(35-29)18(26(8)9)11-15(2)31-23;1-3-16(25)19(2)17(15(20)13-14-9-5-4-6-10-14)24(18(26)27-19)12-8-7-11-22-23-21;2*1-2;;;;/h14-16,19-20,27-29,32-34,36-38,40,46,51H,13,17-18,21-26H2,1-12H3;12-14,17-18,25-28,30-32,34-36,38,43H,11,15-16,19-24H2,1-10H3;13-16,18,20-21,23H,11-12H2,1-10H3;4-6,9-10,15-17,25H,3,7-8,11-13,20H2,1-2H3;;2H,1H3;2*1H4;;/q;;;;-1;;;;;+1/t27-,28?,29+,32-,33?,34-,36?,37-,38-,40+,43-,44-;25-,26?,27+,28-,30-,31?,32-,34?,35-,36-,38+,40-,41-;14-,15?,16+,18?,20?,21-,23+,25-;15-,16-,17-,19-;;;;;;/m1111....../s1
• InChIKey: JMAGHXBLGKQTKD-NKWCAFTNSA-N
• XLogP: 18.51
• TPSA: 644.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 41
• Rotatable Bonds: 57
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2707.04
LogP ≤ 5	18.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 167576994?

The IUPAC name of CID 167576994 (CID 167576994) is not available.

What is the SMILES notation for CID 167576994?

The canonical SMILES for CID 167576994 is C.C.CC[C@@H](O)[C@@]1(C)OC(=O)N(CCCCN=[N+]=[N-])[C@@H]1[C@@H](Cc1ccccc1)NC[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1OC(C)CC(N(C)C)C1P=O)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1.CC[C@@H](O)[C@@]1(C)OC(=O)N(CCCCN=[N+]=[N-])[C@@H]1[C@H](N)Cc1ccccc1.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2P=O)[C@](C)(OC)C[C@@H](C)CN[C@H](Cc2ccccc2)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C.CO.CO[C@](C)(C[C@@H](C)C=O)[C@H](O[C@@H]1OC(C)CC(N(C)C)C1P=O)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1.[B].[C-]#N.[Na+].

What is the InChIKey of CID 167576994?

The InChIKey is JMAGHXBLGKQTKD-NKWCAFTNSA-N. The full InChI is InChI=1S/C44H71N6O10P.C41H65N6O9P.C25H42NO8P.C19H29N5O3.CN.CH4O.2CH4.B.Na/c1-13-34(51)44(9)37(50(41(53)60-44)22-18-17-21-47-48-45)32(24-31-19-15-14-16-20-31)46-26-27(2)25-43(8,55-12)38(29(4)35-30(5)39(52)59-42(6,7)58-35)57-40-36(61-54)33(49(10)11)23-28(3)56-40;1-11-32-41(7)35(47(39(50)56-41)20-16-15-19-44-45-42)30(22-29-17-13-12-14-18-29)43-24-25(2)23-40(6,52-10)36(27(4)33(48)28(5)37(49)54-32)55-38-34(57-51)31(46(8)9)21-26(3)53-38;1-14(13-27)12-25(7,30-10)21(16(3)19-17(4)22(28)34-24(5,6)33-19)32-23-20(35-29)18(26(8)9)11-15(2)31-23;1-3-16(25)19(2)17(15(20)13-14-9-5-4-6-10-14)24(18(26)27-19)12-8-7-11-22-23-21;2*1-2;;;;/h14-16,19-20,27-29,32-34,36-38,40,46,51H,13,17-18,21-26H2,1-12H3;12-14,17-18,25-28,30-32,34-36,38,43H,11,15-16,19-24H2,1-10H3;13-16,18,20-21,23H,11-12H2,1-10H3;4-6,9-10,15-17,25H,3,7-8,11-13,20H2,1-2H3;;2H,1H3;2*1H4;;/q;;;;-1;;;;;+1/t27-,28?,29+,32-,33?,34-,36?,37-,38-,40+,43-,44-;25-,26?,27+,28-,30-,31?,32-,34?,35-,36-,38+,40-,41-;14-,15?,16+,18?,20?,21-,23+,25-;15-,16-,17-,19-;;;;;;/m1111....../s1.

What are the key properties of CID 167576994?

CID 167576994 has a molecular weight of 2707.04 g/mol, XLogP of 18.51, 57 rotatable bonds, 6 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167576994 is sourced from PubChem (CID 167576994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).