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

C32H35NO12 — CID 86731943

IUPACethyl 2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]acetate
SMILESCCOC(=O)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@H](O)[C@@H]3O)cc21
InChIInChI=1S/C32H35NO12/c1-2-43-26(36)13-33-20-11-16(5-9-22-27(37)31(41)29(39)24(14-34)44-22)3-7-18(20)19-8-4-17(12-21(19)33)6-10-23-28(38)32(42)30(40)25(15-35)45-23/h3-4,7-8,11-12,22-25,27-32,34-35,37-42H,2,13-15H2,1H3/t22-,23-,24-,25-,27-,28-,29-,30-,31-,32-/m1/s1
InChIKeyCFXLQUHTSCLFNY-MXHNOOILSA-N
MW625.63 g/mol
LogP-2.25
Rot. Bonds5

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

ethyl 2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]acetate (PubChem CID 86731943) has the molecular formula C32H35NO12 and a molecular weight of 625.63 g/mol. Its IUPAC name is ethyl 2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]acetate
PubChem CID86731943
Molecular FormulaC32H35NO12
Molecular Weight625.63 g/mol
Exact Mass625.22
IUPAC Nameethyl 2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]acetate
SMILESCCOC(=O)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@H](O)[C@@H]3O)cc21
InChIInChI=1S/C32H35NO12/c1-2-43-26(36)13-33-20-11-16(5-9-22-27(37)31(41)29(39)24(14-34)44-22)3-7-18(20)19-8-4-17(12-21(19)33)6-10-23-28(38)32(42)30(40)25(15-35)45-23/h3-4,7-8,11-12,22-25,27-32,34-35,37-42H,2,13-15H2,1H3/t22-,23-,24-,25-,27-,28-,29-,30-,31-,32-/m1/s1
InChIKeyCFXLQUHTSCLFNY-MXHNOOILSA-N
XLogP-2.25
TPSA211.53 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500625.63
LogP ≤ 5-2.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze ethyl 2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]acetate?
The IUPAC name of ethyl 2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]acetate (CID 86731943) is ethyl 2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]acetate.
What is the SMILES notation for ethyl 2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]acetate?
The canonical SMILES for ethyl 2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]acetate is CCOC(=O)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@H](O)[C@@H]3O)cc21.
What is the InChIKey of ethyl 2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]acetate?
The InChIKey is CFXLQUHTSCLFNY-MXHNOOILSA-N. The full InChI is InChI=1S/C32H35NO12/c1-2-43-26(36)13-33-20-11-16(5-9-22-27(37)31(41)29(39)24(14-34)44-22)3-7-18(20)19-8-4-17(12-21(19)33)6-10-23-28(38)32(42)30(40)25(15-35)45-23/h3-4,7-8,11-12,22-25,27-32,34-35,37-42H,2,13-15H2,1H3/t22-,23-,24-,25-,27-,28-,29-,30-,31-,32-/m1/s1.
What are the key properties of ethyl 2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]acetate?
ethyl 2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]acetate has a molecular weight of 625.63 g/mol, XLogP of -2.25, 5 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]acetate is sourced from PubChem (CID 86731943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).