(2R,3R)-2,3-dihydroxy-2,3-dimethylbutanedioic acid;2,3,9,10,11-pentamethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline

C28H37NO11 — CID 16637698

About (2R,3R)-2,3-dihydroxy-2,3-dimethylbutanedioic acid;2,3,9,10,11-pentamethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline

(2R,3R)-2,3-dihydroxy-2,3-dimethylbutanedioic acid;2,3,9,10,11-pentamethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline (PubChem CID 16637698) has the molecular formula C28H37NO11 and a molecular weight of 563.60 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxy-2,3-dimethylbutanedioic acid;2,3,9,10,11-pentamethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline.

Molecular Properties

• Compound Name: (2R,3R)-2,3-dihydroxy-2,3-dimethylbutanedioic acid;2,3,9,10,11-pentamethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
• PubChem CID: 16637698
• Molecular Formula: C28H37NO11
• Molecular Weight: 563.60 g/mol
• Exact Mass: 563.24
• IUPAC Name: (2R,3R)-2,3-dihydroxy-2,3-dimethylbutanedioic acid;2,3,9,10,11-pentamethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
• SMILES: COc1cc2c(cc1OC)C1Cc3cc(OC)c(OC)c(OC)c3CN1CC2.C[C@](O)(C(=O)O)[C@@](C)(O)C(=O)O
• InChI: InChI=1S/C22H27NO5.C6H10O6/c1-24-18-9-13-6-7-23-12-16-14(8-17(23)15(13)11-19(18)25-2)10-20(26-3)22(28-5)21(16)27-4;1-5(11,3(7)8)6(2,12)4(9)10/h9-11,17H,6-8,12H2,1-5H3;11-12H,1-2H3,(H,7,8)(H,9,10)/t;5-,6-/m.0/s1
• InChIKey: QWCPDIJCGMSVMZ-LOLRQIBTSA-N
• XLogP: 2.04
• TPSA: 164.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.60
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxy-2,3-dimethylbutanedioic acid;2,3,9,10,11-pentamethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline?

The IUPAC name of (2R,3R)-2,3-dihydroxy-2,3-dimethylbutanedioic acid;2,3,9,10,11-pentamethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline (CID 16637698) is (2R,3R)-2,3-dihydroxy-2,3-dimethylbutanedioic acid;2,3,9,10,11-pentamethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline.

What is the SMILES notation for (2R,3R)-2,3-dihydroxy-2,3-dimethylbutanedioic acid;2,3,9,10,11-pentamethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline?

The canonical SMILES for (2R,3R)-2,3-dihydroxy-2,3-dimethylbutanedioic acid;2,3,9,10,11-pentamethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline is COc1cc2c(cc1OC)C1Cc3cc(OC)c(OC)c(OC)c3CN1CC2.C[C@](O)(C(=O)O)[C@@](C)(O)C(=O)O.

What is the InChIKey of (2R,3R)-2,3-dihydroxy-2,3-dimethylbutanedioic acid;2,3,9,10,11-pentamethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline?

The InChIKey is QWCPDIJCGMSVMZ-LOLRQIBTSA-N. The full InChI is InChI=1S/C22H27NO5.C6H10O6/c1-24-18-9-13-6-7-23-12-16-14(8-17(23)15(13)11-19(18)25-2)10-20(26-3)22(28-5)21(16)27-4;1-5(11,3(7)8)6(2,12)4(9)10/h9-11,17H,6-8,12H2,1-5H3;11-12H,1-2H3,(H,7,8)(H,9,10)/t;5-,6-/m.0/s1.

What are the key properties of (2R,3R)-2,3-dihydroxy-2,3-dimethylbutanedioic acid;2,3,9,10,11-pentamethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline?

(2R,3R)-2,3-dihydroxy-2,3-dimethylbutanedioic acid;2,3,9,10,11-pentamethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline has a molecular weight of 563.60 g/mol, XLogP of 2.04, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2,3-dihydroxy-2,3-dimethylbutanedioic acid;2,3,9,10,11-pentamethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline is sourced from PubChem (CID 16637698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).