(2R,3S,4R,5S,6R)-2-[2-[9,9-bis(2-hydroxyethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C33H38O12 — CID 90238649

IUPAC(2R,3S,4R,5S,6R)-2-[2-[9,9-bis(2-hydroxyethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCCC1(CCO)c2cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc2-c2ccc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc21
InChIInChI=1S/C33H38O12/c34-11-9-33(10-12-35)21-13-17(3-7-23-27(38)31(42)29(40)25(15-36)44-23)1-5-19(21)20-6-2-18(14-22(20)33)4-8-24-28(39)32(43)30(41)26(16-37)45-24/h1-2,5-6,13-14,23-32,34-43H,9-12,15-16H2/t23-,24-,25-,26-,27-,28-,29-,30-,31-,32-/m1/s1
InChIKeyOAJADNGROWVGJL-BCLGHQEKSA-N
MW626.66 g/mol
LogP-2.89
Rot. Bonds6

About (2R,3S,4R,5S,6R)-2-[2-[9,9-bis(2-hydroxyethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3S,4R,5S,6R)-2-[2-[9,9-bis(2-hydroxyethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 90238649) has the molecular formula C33H38O12 and a molecular weight of 626.66 g/mol. Its IUPAC name is (2R,3S,4R,5S,6R)-2-[2-[9,9-bis(2-hydroxyethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5S,6R)-2-[2-[9,9-bis(2-hydroxyethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID90238649
Molecular FormulaC33H38O12
Molecular Weight626.66 g/mol
Exact Mass626.24
IUPAC Name(2R,3S,4R,5S,6R)-2-[2-[9,9-bis(2-hydroxyethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCCC1(CCO)c2cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc2-c2ccc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc21
InChIInChI=1S/C33H38O12/c34-11-9-33(10-12-35)21-13-17(3-7-23-27(38)31(42)29(40)25(15-36)44-23)1-5-19(21)20-6-2-18(14-22(20)33)4-8-24-28(39)32(43)30(41)26(16-37)45-24/h1-2,5-6,13-14,23-32,34-43H,9-12,15-16H2/t23-,24-,25-,26-,27-,28-,29-,30-,31-,32-/m1/s1
InChIKeyOAJADNGROWVGJL-BCLGHQEKSA-N
XLogP-2.89
TPSA220.76 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500626.66
LogP ≤ 5-2.89
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5S,6R)-2-[2-[9,9-bis(2-hydroxyethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6R)-2-[2-[9,9-bis(2-hydroxyethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5S,6R)-2-[2-[9,9-bis(2-hydroxyethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 90238649) is (2R,3S,4R,5S,6R)-2-[2-[9,9-bis(2-hydroxyethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5S,6R)-2-[2-[9,9-bis(2-hydroxyethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5S,6R)-2-[2-[9,9-bis(2-hydroxyethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OCCC1(CCO)c2cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc2-c2ccc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc21.
What is the InChIKey of (2R,3S,4R,5S,6R)-2-[2-[9,9-bis(2-hydroxyethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is OAJADNGROWVGJL-BCLGHQEKSA-N. The full InChI is InChI=1S/C33H38O12/c34-11-9-33(10-12-35)21-13-17(3-7-23-27(38)31(42)29(40)25(15-36)44-23)1-5-19(21)20-6-2-18(14-22(20)33)4-8-24-28(39)32(43)30(41)26(16-37)45-24/h1-2,5-6,13-14,23-32,34-43H,9-12,15-16H2/t23-,24-,25-,26-,27-,28-,29-,30-,31-,32-/m1/s1.
What are the key properties of (2R,3S,4R,5S,6R)-2-[2-[9,9-bis(2-hydroxyethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3S,4R,5S,6R)-2-[2-[9,9-bis(2-hydroxyethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 626.66 g/mol, XLogP of -2.89, 6 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6R)-2-[2-[9,9-bis(2-hydroxyethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 90238649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).