CID 170923227

C45H72N15O20Se — CID 170923227

About CID 170923227

CID 170923227 (PubChem CID 170923227) has the molecular formula C45H72N15O20Se and a molecular weight of 1222.12 g/mol.

Molecular Properties

• Compound Name: CID 170923227
• PubChem CID: 170923227
• Molecular Formula: C45H72N15O20Se
• Molecular Weight: 1222.12 g/mol
• Exact Mass: 1222.42
• IUPAC Name: —
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C[Se])NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C45H72N15O20Se/c1-3-19(2)34(43(78)57-26(16-33(68)69)39(74)54-23(44(79)80)9-11-32(66)67)60-40(75)25(15-30(47)63)56-38(73)24(14-29(46)62)55-37(72)22(8-10-31(64)65)53-41(76)27(17-61)58-36(71)21(7-5-13-51-45(48)49)52-42(77)28(18-81)59-35(70)20-6-4-12-50-20/h19-28,34,50,61H,3-18H2,1-2H3,(H2,46,62)(H2,47,63)(H,52,77)(H,53,76)(H,54,74)(H,55,72)(H,56,73)(H,57,78)(H,58,71)(H,59,70)(H,60,75)(H,64,65)(H,66,67)(H,68,69)(H,79,80)(H4,48,49,51)/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,34-/m0/s1
• InChIKey: PEDQUKHVLNSFGQ-JCJPVWQYSA-N
• XLogP: -9.18
• TPSA: 593.94 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 18
• Rotatable Bonds: 39
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1222.12
LogP ≤ 5	-9.18
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 170923227?

The IUPAC name of CID 170923227 (CID 170923227) is not available.

What is the SMILES notation for CID 170923227?

The canonical SMILES for CID 170923227 is CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C[Se])NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O.

What is the InChIKey of CID 170923227?

The InChIKey is PEDQUKHVLNSFGQ-JCJPVWQYSA-N. The full InChI is InChI=1S/C45H72N15O20Se/c1-3-19(2)34(43(78)57-26(16-33(68)69)39(74)54-23(44(79)80)9-11-32(66)67)60-40(75)25(15-30(47)63)56-38(73)24(14-29(46)62)55-37(72)22(8-10-31(64)65)53-41(76)27(17-61)58-36(71)21(7-5-13-51-45(48)49)52-42(77)28(18-81)59-35(70)20-6-4-12-50-20/h19-28,34,50,61H,3-18H2,1-2H3,(H2,46,62)(H2,47,63)(H,52,77)(H,53,76)(H,54,74)(H,55,72)(H,56,73)(H,57,78)(H,58,71)(H,59,70)(H,60,75)(H,64,65)(H,66,67)(H,68,69)(H,79,80)(H4,48,49,51)/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,34-/m0/s1.

What are the key properties of CID 170923227?

CID 170923227 has a molecular weight of 1222.12 g/mol, XLogP of -9.18, 39 rotatable bonds, 19 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for CID 170923227 is sourced from PubChem (CID 170923227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).