2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-1-morpholin-4-ylethanone

C34H38N2O12 — CID 76684715

About 2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-1-morpholin-4-ylethanone

2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-1-morpholin-4-ylethanone (PubChem CID 76684715) has the molecular formula C34H38N2O12 and a molecular weight of 666.68 g/mol. Its IUPAC name is 2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-1-morpholin-4-ylethanone.

Molecular Properties

• Compound Name: 2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-1-morpholin-4-ylethanone
• PubChem CID: 76684715
• Molecular Formula: C34H38N2O12
• Molecular Weight: 666.68 g/mol
• Exact Mass: 666.24
• IUPAC Name: 2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-1-morpholin-4-ylethanone
• SMILES: O=C(Cn1c2cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc2c2ccc(C#C[C@H]3O[C@H](CO)[C@@H](O)C(O)[C@@H]3O)cc21)N1CCOCC1
• InChI: InChI=1S/C34H38N2O12/c37-16-26-31(42)33(44)29(40)24(47-26)7-3-18-1-5-20-21-6-2-19(4-8-25-30(41)34(45)32(43)27(17-38)48-25)14-23(21)36(22(20)13-18)15-28(39)35-9-11-46-12-10-35/h1-2,5-6,13-14,24-27,29-34,37-38,40-45H,9-12,15-17H2/t24-,25-,26-,27-,29-,30-,31-,32-,33-,34?/m1/s1
• InChIKey: QTABGYPXGMBFAU-GIHPRXTFSA-N
• XLogP: -2.96
• TPSA: 214.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.68
LogP ≤ 5	-2.96
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-1-morpholin-4-ylethanone?

The IUPAC name of 2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-1-morpholin-4-ylethanone (CID 76684715) is 2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-1-morpholin-4-ylethanone.

What is the SMILES notation for 2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-1-morpholin-4-ylethanone?

The canonical SMILES for 2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-1-morpholin-4-ylethanone is O=C(Cn1c2cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc2c2ccc(C#C[C@H]3O[C@H](CO)[C@@H](O)C(O)[C@@H]3O)cc21)N1CCOCC1.

What is the InChIKey of 2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-1-morpholin-4-ylethanone?

The InChIKey is QTABGYPXGMBFAU-GIHPRXTFSA-N. The full InChI is InChI=1S/C34H38N2O12/c37-16-26-31(42)33(44)29(40)24(47-26)7-3-18-1-5-20-21-6-2-19(4-8-25-30(41)34(45)32(43)27(17-38)48-25)14-23(21)36(22(20)13-18)15-28(39)35-9-11-46-12-10-35/h1-2,5-6,13-14,24-27,29-34,37-38,40-45H,9-12,15-17H2/t24-,25-,26-,27-,29-,30-,31-,32-,33-,34?/m1/s1.

What are the key properties of 2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-1-morpholin-4-ylethanone?

2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-1-morpholin-4-ylethanone has a molecular weight of 666.68 g/mol, XLogP of -2.96, 4 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 76684715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).