ethane;methane;propane;bis((7S)-1,2,3-trimethoxy-7-(methylamino)-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one)

C49H72N2O8S2 — CID 158337737

About ethane;methane;propane;bis((7S)-1,2,3-trimethoxy-7-(methylamino)-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one)

ethane;methane;propane;bis((7S)-1,2,3-trimethoxy-7-(methylamino)-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one) (PubChem CID 158337737) has the molecular formula C49H72N2O8S2 and a molecular weight of 881.25 g/mol. Its IUPAC name is ethane;methane;propane;bis((7S)-1,2,3-trimethoxy-7-(methylamino)-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one).

Molecular Properties

• Compound Name: ethane;methane;propane;bis((7S)-1,2,3-trimethoxy-7-(methylamino)-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one)
• PubChem CID: 158337737
• Molecular Formula: C49H72N2O8S2
• Molecular Weight: 881.25 g/mol
• Exact Mass: 880.47
• IUPAC Name: ethane;methane;propane;bis((7S)-1,2,3-trimethoxy-7-(methylamino)-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one)
• SMILES: C.C.CC.CCC.CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21.CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21
• InChI: InChI=1S/2C21H25NO4S.C3H8.C2H6.2CH4/c2*1-22-15-8-6-12-10-17(24-2)20(25-3)21(26-4)19(12)13-7-9-18(27-5)16(23)11-14(13)15;1-3-2;1-2;;/h2*7,9-11,15,22H,6,8H2,1-5H3;3H2,1-2H3;1-2H3;2*1H4/t2*15-;;;;/m00..../s1
• InChIKey: GQUCMXIZPYVQMO-MDFYTIFLSA-N
• XLogP: 11.05
• TPSA: 113.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.25
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethane;methane;propane;bis((7S)-1,2,3-trimethoxy-7-(methylamino)-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one)?

The IUPAC name of ethane;methane;propane;bis((7S)-1,2,3-trimethoxy-7-(methylamino)-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one) (CID 158337737) is ethane;methane;propane;bis((7S)-1,2,3-trimethoxy-7-(methylamino)-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one).

What is the SMILES notation for ethane;methane;propane;bis((7S)-1,2,3-trimethoxy-7-(methylamino)-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one)?

The canonical SMILES for ethane;methane;propane;bis((7S)-1,2,3-trimethoxy-7-(methylamino)-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one) is C.C.CC.CCC.CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21.CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21.

What is the InChIKey of ethane;methane;propane;bis((7S)-1,2,3-trimethoxy-7-(methylamino)-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one)?

The InChIKey is GQUCMXIZPYVQMO-MDFYTIFLSA-N. The full InChI is InChI=1S/2C21H25NO4S.C3H8.C2H6.2CH4/c2*1-22-15-8-6-12-10-17(24-2)20(25-3)21(26-4)19(12)13-7-9-18(27-5)16(23)11-14(13)15;1-3-2;1-2;;/h2*7,9-11,15,22H,6,8H2,1-5H3;3H2,1-2H3;1-2H3;2*1H4/t2*15-;;;;/m00..../s1.

What are the key properties of ethane;methane;propane;bis((7S)-1,2,3-trimethoxy-7-(methylamino)-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one)?

ethane;methane;propane;bis((7S)-1,2,3-trimethoxy-7-(methylamino)-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one) has a molecular weight of 881.25 g/mol, XLogP of 11.05, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methane;propane;bis((7S)-1,2,3-trimethoxy-7-(methylamino)-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one) is sourced from PubChem (CID 158337737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).