4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(2R)-oxolan-2-yl]methyl]butanamide

C30H39N3O7 — CID 98884918

About 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(2R)-oxolan-2-yl]methyl]butanamide

4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(2R)-oxolan-2-yl]methyl]butanamide (PubChem CID 98884918) has the molecular formula C30H39N3O7 and a molecular weight of 553.66 g/mol. Its IUPAC name is 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(2R)-oxolan-2-yl]methyl]butanamide.

Molecular Properties

• Compound Name: 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(2R)-oxolan-2-yl]methyl]butanamide
• PubChem CID: 98884918
• Molecular Formula: C30H39N3O7
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.28
• IUPAC Name: 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(2R)-oxolan-2-yl]methyl]butanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)NC[C@H]3CCCO3)c(=O)cc1[C@@H](NC(C)=O)CC2
• InChI: InChI=1S/C30H39N3O7/c1-18(34)33-23-11-9-19-15-26(37-2)29(38-3)30(39-4)28(19)21-10-12-24(25(35)16-22(21)23)31-13-5-8-27(36)32-17-20-7-6-14-40-20/h10,12,15-16,20,23H,5-9,11,13-14,17H2,1-4H3,(H,31,35)(H,32,36)(H,33,34)/t20-,23+/m1/s1
• InChIKey: AUYNZXPWKCAQKI-OFNKIYASSA-N
• XLogP: 3.35
• TPSA: 124.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(2R)-oxolan-2-yl]methyl]butanamide?

The IUPAC name of 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(2R)-oxolan-2-yl]methyl]butanamide (CID 98884918) is 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(2R)-oxolan-2-yl]methyl]butanamide.

What is the SMILES notation for 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(2R)-oxolan-2-yl]methyl]butanamide?

The canonical SMILES for 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(2R)-oxolan-2-yl]methyl]butanamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)NC[C@H]3CCCO3)c(=O)cc1[C@@H](NC(C)=O)CC2.

What is the InChIKey of 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(2R)-oxolan-2-yl]methyl]butanamide?

The InChIKey is AUYNZXPWKCAQKI-OFNKIYASSA-N. The full InChI is InChI=1S/C30H39N3O7/c1-18(34)33-23-11-9-19-15-26(37-2)29(38-3)30(39-4)28(19)21-10-12-24(25(35)16-22(21)23)31-13-5-8-27(36)32-17-20-7-6-14-40-20/h10,12,15-16,20,23H,5-9,11,13-14,17H2,1-4H3,(H,31,35)(H,32,36)(H,33,34)/t20-,23+/m1/s1.

What are the key properties of 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(2R)-oxolan-2-yl]methyl]butanamide?

4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(2R)-oxolan-2-yl]methyl]butanamide has a molecular weight of 553.66 g/mol, XLogP of 3.35, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(2R)-oxolan-2-yl]methyl]butanamide is sourced from PubChem (CID 98884918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).