1-[3-(dimethylamino)propanoyl]-8-ethenyl-10-methoxy-12-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]naphtho[1,2-c]isochromen-6-one

C31H33NO8 — CID 139664401

About 1-[3-(dimethylamino)propanoyl]-8-ethenyl-10-methoxy-12-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]naphtho[1,2-c]isochromen-6-one

1-[3-(dimethylamino)propanoyl]-8-ethenyl-10-methoxy-12-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]naphtho[1,2-c]isochromen-6-one (PubChem CID 139664401) has the molecular formula C31H33NO8 and a molecular weight of 547.60 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propanoyl]-8-ethenyl-10-methoxy-12-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]naphtho[1,2-c]isochromen-6-one.

Molecular Properties

• Compound Name: 1-[3-(dimethylamino)propanoyl]-8-ethenyl-10-methoxy-12-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]naphtho[1,2-c]isochromen-6-one
• PubChem CID: 139664401
• Molecular Formula: C31H33NO8
• Molecular Weight: 547.60 g/mol
• Exact Mass: 547.22
• IUPAC Name: 1-[3-(dimethylamino)propanoyl]-8-ethenyl-10-methoxy-12-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]naphtho[1,2-c]isochromen-6-one
• SMILES: C=Cc1cc(OC)c2c(c1)c(=O)oc1c3cccc(C(=O)CCN(C)C)c3c([C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc12
• InChI: InChI=1S/C31H33NO8/c1-6-16-12-21-25(23(13-16)38-5)20-14-19(30-28(36)27(35)26(34)15(2)39-30)24-17(22(33)10-11-32(3)4)8-7-9-18(24)29(20)40-31(21)37/h6-9,12-15,26-28,30,34-36H,1,10-11H2,2-5H3/t15-,26-,27+,28+,30-/m0/s1
• InChIKey: PFCPUVWXJDBZFQ-CPOPHLCXSA-N
• XLogP: 3.43
• TPSA: 129.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.60
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propanoyl]-8-ethenyl-10-methoxy-12-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]naphtho[1,2-c]isochromen-6-one?

The IUPAC name of 1-[3-(dimethylamino)propanoyl]-8-ethenyl-10-methoxy-12-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]naphtho[1,2-c]isochromen-6-one (CID 139664401) is 1-[3-(dimethylamino)propanoyl]-8-ethenyl-10-methoxy-12-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]naphtho[1,2-c]isochromen-6-one.

What is the SMILES notation for 1-[3-(dimethylamino)propanoyl]-8-ethenyl-10-methoxy-12-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]naphtho[1,2-c]isochromen-6-one?

The canonical SMILES for 1-[3-(dimethylamino)propanoyl]-8-ethenyl-10-methoxy-12-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]naphtho[1,2-c]isochromen-6-one is C=Cc1cc(OC)c2c(c1)c(=O)oc1c3cccc(C(=O)CCN(C)C)c3c([C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc12.

What is the InChIKey of 1-[3-(dimethylamino)propanoyl]-8-ethenyl-10-methoxy-12-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]naphtho[1,2-c]isochromen-6-one?

The InChIKey is PFCPUVWXJDBZFQ-CPOPHLCXSA-N. The full InChI is InChI=1S/C31H33NO8/c1-6-16-12-21-25(23(13-16)38-5)20-14-19(30-28(36)27(35)26(34)15(2)39-30)24-17(22(33)10-11-32(3)4)8-7-9-18(24)29(20)40-31(21)37/h6-9,12-15,26-28,30,34-36H,1,10-11H2,2-5H3/t15-,26-,27+,28+,30-/m0/s1.

What are the key properties of 1-[3-(dimethylamino)propanoyl]-8-ethenyl-10-methoxy-12-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]naphtho[1,2-c]isochromen-6-one?

1-[3-(dimethylamino)propanoyl]-8-ethenyl-10-methoxy-12-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]naphtho[1,2-c]isochromen-6-one has a molecular weight of 547.60 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(dimethylamino)propanoyl]-8-ethenyl-10-methoxy-12-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]naphtho[1,2-c]isochromen-6-one is sourced from PubChem (CID 139664401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).