2-[[(4S,5R)-4,5-dihydroxyoxan-2-yl]-methoxyamino]-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

C28H36N2O10 — CID 101427066

About 2-[[(4S,5R)-4,5-dihydroxyoxan-2-yl]-methoxyamino]-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

2-[[(4S,5R)-4,5-dihydroxyoxan-2-yl]-methoxyamino]-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 101427066) has the molecular formula C28H36N2O10 and a molecular weight of 560.60 g/mol. Its IUPAC name is 2-[[(4S,5R)-4,5-dihydroxyoxan-2-yl]-methoxyamino]-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[(4S,5R)-4,5-dihydroxyoxan-2-yl]-methoxyamino]-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• PubChem CID: 101427066
• Molecular Formula: C28H36N2O10
• Molecular Weight: 560.60 g/mol
• Exact Mass: 560.24
• IUPAC Name: 2-[[(4S,5R)-4,5-dihydroxyoxan-2-yl]-methoxyamino]-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CN(OC)C1C[C@H](O)[C@H](O)CO1)CC2
• InChI: InChI=1S/C28H36N2O10/c1-35-22-9-7-16-17(11-20(22)32)18(8-6-15-10-23(36-2)27(37-3)28(38-4)26(15)16)29-24(34)13-30(39-5)25-12-19(31)21(33)14-40-25/h7,9-11,18-19,21,25,31,33H,6,8,12-14H2,1-5H3,(H,29,34)/t18-,19-,21+,25?/m0/s1
• InChIKey: KGDNOWOSVLNFRV-MINIGGCTSA-N
• XLogP: 1.18
• TPSA: 145.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.60
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S,5R)-4,5-dihydroxyoxan-2-yl]-methoxyamino]-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The IUPAC name of 2-[[(4S,5R)-4,5-dihydroxyoxan-2-yl]-methoxyamino]-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 101427066) is 2-[[(4S,5R)-4,5-dihydroxyoxan-2-yl]-methoxyamino]-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

What is the SMILES notation for 2-[[(4S,5R)-4,5-dihydroxyoxan-2-yl]-methoxyamino]-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The canonical SMILES for 2-[[(4S,5R)-4,5-dihydroxyoxan-2-yl]-methoxyamino]-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CN(OC)C1C[C@H](O)[C@H](O)CO1)CC2.

What is the InChIKey of 2-[[(4S,5R)-4,5-dihydroxyoxan-2-yl]-methoxyamino]-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The InChIKey is KGDNOWOSVLNFRV-MINIGGCTSA-N. The full InChI is InChI=1S/C28H36N2O10/c1-35-22-9-7-16-17(11-20(22)32)18(8-6-15-10-23(36-2)27(37-3)28(38-4)26(15)16)29-24(34)13-30(39-5)25-12-19(31)21(33)14-40-25/h7,9-11,18-19,21,25,31,33H,6,8,12-14H2,1-5H3,(H,29,34)/t18-,19-,21+,25?/m0/s1.

What are the key properties of 2-[[(4S,5R)-4,5-dihydroxyoxan-2-yl]-methoxyamino]-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

2-[[(4S,5R)-4,5-dihydroxyoxan-2-yl]-methoxyamino]-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 560.60 g/mol, XLogP of 1.18, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4S,5R)-4,5-dihydroxyoxan-2-yl]-methoxyamino]-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 101427066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).