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

C30H31NO12 — CID 86731942

IUPAC2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]acetic acid
SMILESO=C(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/C30H31NO12/c32-12-22-27(38)29(40)25(36)20(42-22)7-3-14-1-5-16-17-6-2-15(10-19(17)31(11-24(34)35)18(16)9-14)4-8-21-26(37)30(41)28(39)23(13-33)43-21/h1-2,5-6,9-10,20-23,25-30,32-33,36-41H,11-13H2,(H,34,35)/t20-,21-,22-,23-,25-,26-,27-,28-,29-,30-/m1/s1
InChIKeySSVXUCLVHWGOSF-BTRKHLTLSA-N
MW597.57 g/mol
LogP-2.73
Rot. Bonds4

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

2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]acetic acid (PubChem CID 86731942) has the molecular formula C30H31NO12 and a molecular weight of 597.57 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]acetic acid.

Molecular Properties

Compound Name2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]acetic acid
PubChem CID86731942
Molecular FormulaC30H31NO12
Molecular Weight597.57 g/mol
Exact Mass597.18
IUPAC Name2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]acetic acid
SMILESO=C(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/C30H31NO12/c32-12-22-27(38)29(40)25(36)20(42-22)7-3-14-1-5-16-17-6-2-15(10-19(17)31(11-24(34)35)18(16)9-14)4-8-21-26(37)30(41)28(39)23(13-33)43-21/h1-2,5-6,9-10,20-23,25-30,32-33,36-41H,11-13H2,(H,34,35)/t20-,21-,22-,23-,25-,26-,27-,28-,29-,30-/m1/s1
InChIKeySSVXUCLVHWGOSF-BTRKHLTLSA-N
XLogP-2.73
TPSA222.53 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500597.57
LogP ≤ 5-2.73
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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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]acetic acid?
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]acetic acid (CID 86731942) is 2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]acetic acid.
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]acetic acid?
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]acetic acid is O=C(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 2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]acetic acid?
The InChIKey is SSVXUCLVHWGOSF-BTRKHLTLSA-N. The full InChI is InChI=1S/C30H31NO12/c32-12-22-27(38)29(40)25(36)20(42-22)7-3-14-1-5-16-17-6-2-15(10-19(17)31(11-24(34)35)18(16)9-14)4-8-21-26(37)30(41)28(39)23(13-33)43-21/h1-2,5-6,9-10,20-23,25-30,32-33,36-41H,11-13H2,(H,34,35)/t20-,21-,22-,23-,25-,26-,27-,28-,29-,30-/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]acetic acid?
2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]acetic acid has a molecular weight of 597.57 g/mol, XLogP of -2.73, 4 rotatable bonds, 9 hydrogen bond donors, and 12 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]acetic acid is sourced from PubChem (CID 86731942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).