(7R)-1,2,3-trimethoxy-10-methylsulfanyl-7-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6,7-dihydro-5H-benzo[a]heptalen-9-one

C26H33NO9S — CID 97298439

About (7R)-1,2,3-trimethoxy-10-methylsulfanyl-7-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6,7-dihydro-5H-benzo[a]heptalen-9-one

(7R)-1,2,3-trimethoxy-10-methylsulfanyl-7-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6,7-dihydro-5H-benzo[a]heptalen-9-one (PubChem CID 97298439) has the molecular formula C26H33NO9S and a molecular weight of 535.62 g/mol. Its IUPAC name is (7R)-1,2,3-trimethoxy-10-methylsulfanyl-7-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6,7-dihydro-5H-benzo[a]heptalen-9-one.

Molecular Properties

• Compound Name: (7R)-1,2,3-trimethoxy-10-methylsulfanyl-7-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6,7-dihydro-5H-benzo[a]heptalen-9-one
• PubChem CID: 97298439
• Molecular Formula: C26H33NO9S
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.19
• IUPAC Name: (7R)-1,2,3-trimethoxy-10-methylsulfanyl-7-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6,7-dihydro-5H-benzo[a]heptalen-9-one
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@H](N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)CC2
• InChI: InChI=1S/C26H33NO9S/c1-33-17-9-12-5-7-15(27-26-23(32)22(31)21(30)18(11-28)36-26)14-10-16(29)19(37-4)8-6-13(14)20(12)25(35-3)24(17)34-2/h6,8-10,15,18,21-23,26-28,30-32H,5,7,11H2,1-4H3/t15-,18+,21-,22-,23-,26-/m1/s1
• InChIKey: ACIAPWKOTHFOAA-SOJUNVNHSA-N
• XLogP: 0.84
• TPSA: 146.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (7R)-1,2,3-trimethoxy-10-methylsulfanyl-7-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6,7-dihydro-5H-benzo[a]heptalen-9-one?

The IUPAC name of (7R)-1,2,3-trimethoxy-10-methylsulfanyl-7-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6,7-dihydro-5H-benzo[a]heptalen-9-one (CID 97298439) is (7R)-1,2,3-trimethoxy-10-methylsulfanyl-7-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6,7-dihydro-5H-benzo[a]heptalen-9-one.

What is the SMILES notation for (7R)-1,2,3-trimethoxy-10-methylsulfanyl-7-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6,7-dihydro-5H-benzo[a]heptalen-9-one?

The canonical SMILES for (7R)-1,2,3-trimethoxy-10-methylsulfanyl-7-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6,7-dihydro-5H-benzo[a]heptalen-9-one is COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@H](N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)CC2.

What is the InChIKey of (7R)-1,2,3-trimethoxy-10-methylsulfanyl-7-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6,7-dihydro-5H-benzo[a]heptalen-9-one?

The InChIKey is ACIAPWKOTHFOAA-SOJUNVNHSA-N. The full InChI is InChI=1S/C26H33NO9S/c1-33-17-9-12-5-7-15(27-26-23(32)22(31)21(30)18(11-28)36-26)14-10-16(29)19(37-4)8-6-13(14)20(12)25(35-3)24(17)34-2/h6,8-10,15,18,21-23,26-28,30-32H,5,7,11H2,1-4H3/t15-,18+,21-,22-,23-,26-/m1/s1.

What are the key properties of (7R)-1,2,3-trimethoxy-10-methylsulfanyl-7-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6,7-dihydro-5H-benzo[a]heptalen-9-one?

(7R)-1,2,3-trimethoxy-10-methylsulfanyl-7-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6,7-dihydro-5H-benzo[a]heptalen-9-one has a molecular weight of 535.62 g/mol, XLogP of 0.84, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-1,2,3-trimethoxy-10-methylsulfanyl-7-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6,7-dihydro-5H-benzo[a]heptalen-9-one is sourced from PubChem (CID 97298439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).