(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[7-[2-[6-(hydroxymethyl)oxan-2-yl]ethynyl]-9-(1-methylpiperidin-4-yl)carbazol-2-yl]ethynyl]oxane-3,4,5-triol

C34H40N2O7 — CID 90355098

IUPAC(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[7-[2-[6-(hydroxymethyl)oxan-2-yl]ethynyl]-9-(1-methylpiperidin-4-yl)carbazol-2-yl]ethynyl]oxane-3,4,5-triol
SMILESCN1CCC(n2c3cc(C#CC4CCCC(CO)O4)ccc3c3ccc(C#C[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc32)CC1
InChIInChI=1S/C34H40N2O7/c1-35-15-13-23(14-16-35)36-28-17-21(5-9-24-3-2-4-25(19-37)42-24)6-10-26(28)27-11-7-22(18-29(27)36)8-12-30-32(39)34(41)33(40)31(20-38)43-30/h6-7,10-11,17-18,23-25,30-34,37-41H,2-4,13-16,19-20H2,1H3/t24?,25?,30-,31-,32-,33-,34-/m1/s1
InChIKeyARSWYAAHEIOXFJ-DHSBKCBESA-N
MW588.70 g/mol
LogP1.54
Rot. Bonds3

About (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[7-[2-[6-(hydroxymethyl)oxan-2-yl]ethynyl]-9-(1-methylpiperidin-4-yl)carbazol-2-yl]ethynyl]oxane-3,4,5-triol

(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[7-[2-[6-(hydroxymethyl)oxan-2-yl]ethynyl]-9-(1-methylpiperidin-4-yl)carbazol-2-yl]ethynyl]oxane-3,4,5-triol (PubChem CID 90355098) has the molecular formula C34H40N2O7 and a molecular weight of 588.70 g/mol. Its IUPAC name is (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[7-[2-[6-(hydroxymethyl)oxan-2-yl]ethynyl]-9-(1-methylpiperidin-4-yl)carbazol-2-yl]ethynyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[7-[2-[6-(hydroxymethyl)oxan-2-yl]ethynyl]-9-(1-methylpiperidin-4-yl)carbazol-2-yl]ethynyl]oxane-3,4,5-triol
PubChem CID90355098
Molecular FormulaC34H40N2O7
Molecular Weight588.70 g/mol
Exact Mass588.28
IUPAC Name(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[7-[2-[6-(hydroxymethyl)oxan-2-yl]ethynyl]-9-(1-methylpiperidin-4-yl)carbazol-2-yl]ethynyl]oxane-3,4,5-triol
SMILESCN1CCC(n2c3cc(C#CC4CCCC(CO)O4)ccc3c3ccc(C#C[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc32)CC1
InChIInChI=1S/C34H40N2O7/c1-35-15-13-23(14-16-35)36-28-17-21(5-9-24-3-2-4-25(19-37)42-24)6-10-26(28)27-11-7-22(18-29(27)36)8-12-30-32(39)34(41)33(40)31(20-38)43-30/h6-7,10-11,17-18,23-25,30-34,37-41H,2-4,13-16,19-20H2,1H3/t24?,25?,30-,31-,32-,33-,34-/m1/s1
InChIKeyARSWYAAHEIOXFJ-DHSBKCBESA-N
XLogP1.54
TPSA127.78 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.70
LogP ≤ 51.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[7-[2-[6-(hydroxymethyl)oxan-2-yl]ethynyl]-9-(1-methylpiperidin-4-yl)carbazol-2-yl]ethynyl]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-(hydroxymethyl)-6-[2-[7-[2-[6-(hydroxymethyl)oxan-2-yl]ethynyl]-9-(1-methylpiperidin-4-yl)carbazol-2-yl]ethynyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[7-[2-[6-(hydroxymethyl)oxan-2-yl]ethynyl]-9-(1-methylpiperidin-4-yl)carbazol-2-yl]ethynyl]oxane-3,4,5-triol (CID 90355098) is (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[7-[2-[6-(hydroxymethyl)oxan-2-yl]ethynyl]-9-(1-methylpiperidin-4-yl)carbazol-2-yl]ethynyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[7-[2-[6-(hydroxymethyl)oxan-2-yl]ethynyl]-9-(1-methylpiperidin-4-yl)carbazol-2-yl]ethynyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[7-[2-[6-(hydroxymethyl)oxan-2-yl]ethynyl]-9-(1-methylpiperidin-4-yl)carbazol-2-yl]ethynyl]oxane-3,4,5-triol is CN1CCC(n2c3cc(C#CC4CCCC(CO)O4)ccc3c3ccc(C#C[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc32)CC1.
What is the InChIKey of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[7-[2-[6-(hydroxymethyl)oxan-2-yl]ethynyl]-9-(1-methylpiperidin-4-yl)carbazol-2-yl]ethynyl]oxane-3,4,5-triol?
The InChIKey is ARSWYAAHEIOXFJ-DHSBKCBESA-N. The full InChI is InChI=1S/C34H40N2O7/c1-35-15-13-23(14-16-35)36-28-17-21(5-9-24-3-2-4-25(19-37)42-24)6-10-26(28)27-11-7-22(18-29(27)36)8-12-30-32(39)34(41)33(40)31(20-38)43-30/h6-7,10-11,17-18,23-25,30-34,37-41H,2-4,13-16,19-20H2,1H3/t24?,25?,30-,31-,32-,33-,34-/m1/s1.
What are the key properties of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[7-[2-[6-(hydroxymethyl)oxan-2-yl]ethynyl]-9-(1-methylpiperidin-4-yl)carbazol-2-yl]ethynyl]oxane-3,4,5-triol?
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[7-[2-[6-(hydroxymethyl)oxan-2-yl]ethynyl]-9-(1-methylpiperidin-4-yl)carbazol-2-yl]ethynyl]oxane-3,4,5-triol has a molecular weight of 588.70 g/mol, XLogP of 1.54, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[7-[2-[6-(hydroxymethyl)oxan-2-yl]ethynyl]-9-(1-methylpiperidin-4-yl)carbazol-2-yl]ethynyl]oxane-3,4,5-triol is sourced from PubChem (CID 90355098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).