4-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-2-tert-butylpiperidine-1-carboxylic acid

C38H46N2O12 — CID 135353641

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

4-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-2-tert-butylpiperidine-1-carboxylic acid (PubChem CID 135353641) has the molecular formula C38H46N2O12 and a molecular weight of 722.79 g/mol. Its IUPAC name is 4-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-2-tert-butylpiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-2-tert-butylpiperidine-1-carboxylic acid
• PubChem CID: 135353641
• Molecular Formula: C38H46N2O12
• Molecular Weight: 722.79 g/mol
• Exact Mass: 722.31
• IUPAC Name: 4-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-2-tert-butylpiperidine-1-carboxylic acid
• SMILES: CC(C)(C)C1CC(n2c3cc(C#C[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)ccc3c3ccc(C#C[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc32)CCN1C(=O)O
• InChI: InChI=1S/C38H46N2O12/c1-38(2,3)30-16-21(12-13-39(30)37(49)50)40-24-14-19(6-10-26-31(43)35(47)33(45)28(17-41)51-26)4-8-22(24)23-9-5-20(15-25(23)40)7-11-27-32(44)36(48)34(46)29(18-42)52-27/h4-5,8-9,14-15,21,26-36,41-48H,12-13,16-18H2,1-3H3,(H,49,50)/t21?,26-,27-,28-,29-,30?,31-,32-,33-,34-,35-,36-/m1/s1
• InChIKey: JMHQTQIXVCQBNS-IIAGYJJBSA-N
• XLogP: -0.09
• TPSA: 225.77 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	722.79
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-2-tert-butylpiperidine-1-carboxylic acid (CID 135353641) is 4-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-2-tert-butylpiperidine-1-carboxylic acid.

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

The canonical SMILES for 4-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-2-tert-butylpiperidine-1-carboxylic acid is CC(C)(C)C1CC(n2c3cc(C#C[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)ccc3c3ccc(C#C[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc32)CCN1C(=O)O.

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

The InChIKey is JMHQTQIXVCQBNS-IIAGYJJBSA-N. The full InChI is InChI=1S/C38H46N2O12/c1-38(2,3)30-16-21(12-13-39(30)37(49)50)40-24-14-19(6-10-26-31(43)35(47)33(45)28(17-41)51-26)4-8-22(24)23-9-5-20(15-25(23)40)7-11-27-32(44)36(48)34(46)29(18-42)52-27/h4-5,8-9,14-15,21,26-36,41-48H,12-13,16-18H2,1-3H3,(H,49,50)/t21?,26-,27-,28-,29-,30?,31-,32-,33-,34-,35-,36-/m1/s1.

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

4-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-2-tert-butylpiperidine-1-carboxylic acid has a molecular weight of 722.79 g/mol, XLogP of -0.09, 3 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-2-tert-butylpiperidine-1-carboxylic acid is sourced from PubChem (CID 135353641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).