benzhydryl (2R)-2-[(1,9,11-trimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoate

C43H37NO8 — CID 10532704

About benzhydryl (2R)-2-[(1,9,11-trimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoate

benzhydryl (2R)-2-[(1,9,11-trimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoate (PubChem CID 10532704) has the molecular formula C43H37NO8 and a molecular weight of 695.77 g/mol. Its IUPAC name is benzhydryl (2R)-2-[(1,9,11-trimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: benzhydryl (2R)-2-[(1,9,11-trimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoate
• PubChem CID: 10532704
• Molecular Formula: C43H37NO8
• Molecular Weight: 695.77 g/mol
• Exact Mass: 695.25
• IUPAC Name: benzhydryl (2R)-2-[(1,9,11-trimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoate
• SMILES: COc1cc(OC)c2c(c1)C(=O)c1cc3c(cc1C2=O)CCc1cc(C)c(C(=O)N[C@H](C)C(=O)OC(c2ccccc2)c2ccccc2)c(OC)c1-3
• InChI: InChI=1S/C43H37NO8/c1-23-18-28-17-16-27-19-31-32(38(45)33-20-29(49-3)21-34(50-4)37(33)39(31)46)22-30(27)36(28)41(51-5)35(23)42(47)44-24(2)43(48)52-40(25-12-8-6-9-13-25)26-14-10-7-11-15-26/h6-15,18-22,24,40H,16-17H2,1-5H3,(H,44,47)/t24-/m1/s1
• InChIKey: ASIYMBKLAHQQFE-XMMPIXPASA-N
• XLogP: 7.01
• TPSA: 117.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.77
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2R)-2-[(1,9,11-trimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoate?

The IUPAC name of benzhydryl (2R)-2-[(1,9,11-trimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoate (CID 10532704) is benzhydryl (2R)-2-[(1,9,11-trimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoate.

What is the SMILES notation for benzhydryl (2R)-2-[(1,9,11-trimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoate?

The canonical SMILES for benzhydryl (2R)-2-[(1,9,11-trimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoate is COc1cc(OC)c2c(c1)C(=O)c1cc3c(cc1C2=O)CCc1cc(C)c(C(=O)N[C@H](C)C(=O)OC(c2ccccc2)c2ccccc2)c(OC)c1-3.

What is the InChIKey of benzhydryl (2R)-2-[(1,9,11-trimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoate?

The InChIKey is ASIYMBKLAHQQFE-XMMPIXPASA-N. The full InChI is InChI=1S/C43H37NO8/c1-23-18-28-17-16-27-19-31-32(38(45)33-20-29(49-3)21-34(50-4)37(33)39(31)46)22-30(27)36(28)41(51-5)35(23)42(47)44-24(2)43(48)52-40(25-12-8-6-9-13-25)26-14-10-7-11-15-26/h6-15,18-22,24,40H,16-17H2,1-5H3,(H,44,47)/t24-/m1/s1.

What are the key properties of benzhydryl (2R)-2-[(1,9,11-trimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoate?

benzhydryl (2R)-2-[(1,9,11-trimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoate has a molecular weight of 695.77 g/mol, XLogP of 7.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (2R)-2-[(1,9,11-trimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoate is sourced from PubChem (CID 10532704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).