(7S)-7-amino-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one;3-fluoro-5-(hydroxymethyl)benzoic acid;3-fluoro-5-(hydroxymethyl)-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide;methane

C57H62F2N2O15 — CID 157212836

About (7S)-7-amino-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one;3-fluoro-5-(hydroxymethyl)benzoic acid;3-fluoro-5-(hydroxymethyl)-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide;methane

(7S)-7-amino-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one;3-fluoro-5-(hydroxymethyl)benzoic acid;3-fluoro-5-(hydroxymethyl)-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide;methane (PubChem CID 157212836) has the molecular formula C57H62F2N2O15 and a molecular weight of 1053.12 g/mol. Its IUPAC name is (7S)-7-amino-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one;3-fluoro-5-(hydroxymethyl)benzoic acid;3-fluoro-5-(hydroxymethyl)-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide;methane.

Molecular Properties

• Compound Name: (7S)-7-amino-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one;3-fluoro-5-(hydroxymethyl)benzoic acid;3-fluoro-5-(hydroxymethyl)-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide;methane
• PubChem CID: 157212836
• Molecular Formula: C57H62F2N2O15
• Molecular Weight: 1053.12 g/mol
• Exact Mass: 1052.41
• IUPAC Name: (7S)-7-amino-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one;3-fluoro-5-(hydroxymethyl)benzoic acid;3-fluoro-5-(hydroxymethyl)-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide;methane
• SMILES: C.COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](N)CC2.COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)c1cc(F)cc(CO)c1)CC2.O=C(O)c1cc(F)cc(CO)c1
• InChI: InChI=1S/C28H28FNO7.C20H23NO5.C8H7FO3.CH4/c1-34-23-8-6-19-20(13-22(23)32)21(30-28(33)17-9-15(14-31)10-18(29)11-17)7-5-16-12-24(35-2)26(36-3)27(37-4)25(16)19;1-23-16-8-6-12-13(10-15(16)22)14(21)7-5-11-9-17(24-2)19(25-3)20(26-4)18(11)12;9-7-2-5(4-10)1-6(3-7)8(11)12;/h6,8-13,21,31H,5,7,14H2,1-4H3,(H,30,33);6,8-10,14H,5,7,21H2,1-4H3;1-3,10H,4H2,(H,11,12);1H4/t21-;14-;;/m00../s1
• InChIKey: ASBSOEGXOLMXHU-JWVPJQQZSA-N
• XLogP: 8.14
• TPSA: 240.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.12
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (7S)-7-amino-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one;3-fluoro-5-(hydroxymethyl)benzoic acid;3-fluoro-5-(hydroxymethyl)-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide;methane?

The IUPAC name of (7S)-7-amino-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one;3-fluoro-5-(hydroxymethyl)benzoic acid;3-fluoro-5-(hydroxymethyl)-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide;methane (CID 157212836) is (7S)-7-amino-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one;3-fluoro-5-(hydroxymethyl)benzoic acid;3-fluoro-5-(hydroxymethyl)-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide;methane.

What is the SMILES notation for (7S)-7-amino-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one;3-fluoro-5-(hydroxymethyl)benzoic acid;3-fluoro-5-(hydroxymethyl)-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide;methane?

The canonical SMILES for (7S)-7-amino-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one;3-fluoro-5-(hydroxymethyl)benzoic acid;3-fluoro-5-(hydroxymethyl)-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide;methane is C.COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](N)CC2.COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)c1cc(F)cc(CO)c1)CC2.O=C(O)c1cc(F)cc(CO)c1.

What is the InChIKey of (7S)-7-amino-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one;3-fluoro-5-(hydroxymethyl)benzoic acid;3-fluoro-5-(hydroxymethyl)-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide;methane?

The InChIKey is ASBSOEGXOLMXHU-JWVPJQQZSA-N. The full InChI is InChI=1S/C28H28FNO7.C20H23NO5.C8H7FO3.CH4/c1-34-23-8-6-19-20(13-22(23)32)21(30-28(33)17-9-15(14-31)10-18(29)11-17)7-5-16-12-24(35-2)26(36-3)27(37-4)25(16)19;1-23-16-8-6-12-13(10-15(16)22)14(21)7-5-11-9-17(24-2)19(25-3)20(26-4)18(11)12;9-7-2-5(4-10)1-6(3-7)8(11)12;/h6,8-13,21,31H,5,7,14H2,1-4H3,(H,30,33);6,8-10,14H,5,7,21H2,1-4H3;1-3,10H,4H2,(H,11,12);1H4/t21-;14-;;/m00../s1.

What are the key properties of (7S)-7-amino-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one;3-fluoro-5-(hydroxymethyl)benzoic acid;3-fluoro-5-(hydroxymethyl)-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide;methane?

(7S)-7-amino-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one;3-fluoro-5-(hydroxymethyl)benzoic acid;3-fluoro-5-(hydroxymethyl)-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide;methane has a molecular weight of 1053.12 g/mol, XLogP of 8.14, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-amino-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one;3-fluoro-5-(hydroxymethyl)benzoic acid;3-fluoro-5-(hydroxymethyl)-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide;methane is sourced from PubChem (CID 157212836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).