CID 59925730

C59H72N6O10S — CID 59925730

About CID 59925730

CID 59925730 (PubChem CID 59925730) has the molecular formula C59H72N6O10S and a molecular weight of 1057.32 g/mol.

Molecular Properties

• Compound Name: CID 59925730
• PubChem CID: 59925730
• Molecular Formula: C59H72N6O10S
• Molecular Weight: 1057.32 g/mol
• Exact Mass: 1056.50
• IUPAC Name: —
• SMILES: [CH]c1ccc(C[C@H](NC(=O)c2c(OCC)ccc3ccccc23)C(=O)N[C@@H](CCC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2csc3ccccc23)C(=O)N[C@@H](CCCC(=O)OC)C(=O)NC(C(C)C)C(C)C)cc1C=O
• InChI: InChI=1S/C59H72N6O10S/c1-9-17-45(61-55(69)46(31-38-26-25-37(7)40(30-38)33-66)63-58(72)52-43-20-12-11-18-39(43)27-28-49(52)75-10-2)59(73)65-29-16-22-48(65)57(71)62-47(32-41-34-76-50-23-14-13-19-42(41)50)56(70)60-44(21-15-24-51(67)74-8)54(68)64-53(35(3)4)36(5)6/h7,11-14,18-20,23,25-28,30,33-36,44-48,53H,9-10,15-17,21-22,24,29,31-32H2,1-6,8H3,(H,60,70)(H,61,69)(H,62,71)(H,63,72)(H,64,68)/t44-,45-,46-,47-,48-/m0/s1
• InChIKey: XPIRIMKYUVIZRX-KUJURARGSA-N
• XLogP: 7.29
• TPSA: 218.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.32
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 59925730?

The IUPAC name of CID 59925730 (CID 59925730) is not available.

What is the SMILES notation for CID 59925730?

The canonical SMILES for CID 59925730 is [CH]c1ccc(C[C@H](NC(=O)c2c(OCC)ccc3ccccc23)C(=O)N[C@@H](CCC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2csc3ccccc23)C(=O)N[C@@H](CCCC(=O)OC)C(=O)NC(C(C)C)C(C)C)cc1C=O.

What is the InChIKey of CID 59925730?

The InChIKey is XPIRIMKYUVIZRX-KUJURARGSA-N. The full InChI is InChI=1S/C59H72N6O10S/c1-9-17-45(61-55(69)46(31-38-26-25-37(7)40(30-38)33-66)63-58(72)52-43-20-12-11-18-39(43)27-28-49(52)75-10-2)59(73)65-29-16-22-48(65)57(71)62-47(32-41-34-76-50-23-14-13-19-42(41)50)56(70)60-44(21-15-24-51(67)74-8)54(68)64-53(35(3)4)36(5)6/h7,11-14,18-20,23,25-28,30,33-36,44-48,53H,9-10,15-17,21-22,24,29,31-32H2,1-6,8H3,(H,60,70)(H,61,69)(H,62,71)(H,63,72)(H,64,68)/t44-,45-,46-,47-,48-/m0/s1.

What are the key properties of CID 59925730?

CID 59925730 has a molecular weight of 1057.32 g/mol, XLogP of 7.29, 26 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for CID 59925730 is sourced from PubChem (CID 59925730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).