N-[(7S,9S)-9-hydroxy-11-iodo-1,2,3-trimethoxy-10-[(3S)-oxolan-3-yl]oxy-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide

C25H30INO7 — CID 172550950

About N-[(7S,9S)-9-hydroxy-11-iodo-1,2,3-trimethoxy-10-[(3S)-oxolan-3-yl]oxy-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide

N-[(7S,9S)-9-hydroxy-11-iodo-1,2,3-trimethoxy-10-[(3S)-oxolan-3-yl]oxy-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide (PubChem CID 172550950) has the molecular formula C25H30INO7 and a molecular weight of 583.42 g/mol. Its IUPAC name is N-[(7S,9S)-9-hydroxy-11-iodo-1,2,3-trimethoxy-10-[(3S)-oxolan-3-yl]oxy-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[(7S,9S)-9-hydroxy-11-iodo-1,2,3-trimethoxy-10-[(3S)-oxolan-3-yl]oxy-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide
• PubChem CID: 172550950
• Molecular Formula: C25H30INO7
• Molecular Weight: 583.42 g/mol
• Exact Mass: 583.11
• IUPAC Name: N-[(7S,9S)-9-hydroxy-11-iodo-1,2,3-trimethoxy-10-[(3S)-oxolan-3-yl]oxy-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide
• SMILES: COc1cc2c(c(OC)c1OC)C1=CC(I)=C(O[C@H]3CCOC3)[C@@H](O)C=C1[C@@H](NC(C)=O)CC2
• InChI: InChI=1S/C25H30INO7/c1-13(28)27-19-6-5-14-9-21(30-2)24(31-3)25(32-4)22(14)17-10-18(26)23(20(29)11-16(17)19)34-15-7-8-33-12-15/h9-11,15,19-20,29H,5-8,12H2,1-4H3,(H,27,28)/t15-,19-,20-/m0/s1
• InChIKey: SCELYGITBYQVGS-YSSFQJQWSA-N
• XLogP: 3.30
• TPSA: 95.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.42
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(7S,9S)-9-hydroxy-11-iodo-1,2,3-trimethoxy-10-[(3S)-oxolan-3-yl]oxy-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide?

The IUPAC name of N-[(7S,9S)-9-hydroxy-11-iodo-1,2,3-trimethoxy-10-[(3S)-oxolan-3-yl]oxy-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide (CID 172550950) is N-[(7S,9S)-9-hydroxy-11-iodo-1,2,3-trimethoxy-10-[(3S)-oxolan-3-yl]oxy-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide.

What is the SMILES notation for N-[(7S,9S)-9-hydroxy-11-iodo-1,2,3-trimethoxy-10-[(3S)-oxolan-3-yl]oxy-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide?

The canonical SMILES for N-[(7S,9S)-9-hydroxy-11-iodo-1,2,3-trimethoxy-10-[(3S)-oxolan-3-yl]oxy-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide is COc1cc2c(c(OC)c1OC)C1=CC(I)=C(O[C@H]3CCOC3)[C@@H](O)C=C1[C@@H](NC(C)=O)CC2.

What is the InChIKey of N-[(7S,9S)-9-hydroxy-11-iodo-1,2,3-trimethoxy-10-[(3S)-oxolan-3-yl]oxy-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide?

The InChIKey is SCELYGITBYQVGS-YSSFQJQWSA-N. The full InChI is InChI=1S/C25H30INO7/c1-13(28)27-19-6-5-14-9-21(30-2)24(31-3)25(32-4)22(14)17-10-18(26)23(20(29)11-16(17)19)34-15-7-8-33-12-15/h9-11,15,19-20,29H,5-8,12H2,1-4H3,(H,27,28)/t15-,19-,20-/m0/s1.

What are the key properties of N-[(7S,9S)-9-hydroxy-11-iodo-1,2,3-trimethoxy-10-[(3S)-oxolan-3-yl]oxy-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide?

N-[(7S,9S)-9-hydroxy-11-iodo-1,2,3-trimethoxy-10-[(3S)-oxolan-3-yl]oxy-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide has a molecular weight of 583.42 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7S,9S)-9-hydroxy-11-iodo-1,2,3-trimethoxy-10-[(3S)-oxolan-3-yl]oxy-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 172550950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).