(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-phenylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol

C27H27NO6 — CID 11328684

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-phenylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2cccc3[nH]cc(Cc4ccc(-c5ccccc5)cc4)c23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H27NO6/c29-15-22-24(30)25(31)26(32)27(34-22)33-21-8-4-7-20-23(21)19(14-28-20)13-16-9-11-18(12-10-16)17-5-2-1-3-6-17/h1-12,14,22,24-32H,13,15H2/t22-,24-,25+,26-,27-/m1/s1
InChIKeyWHIJALZOCQDRDN-UIKHAHSZSA-N
MW461.51 g/mol
LogP2.60
Rot. Bonds6

About (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-phenylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-phenylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol (PubChem CID 11328684) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-phenylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-phenylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol
PubChem CID11328684
Molecular FormulaC27H27NO6
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-phenylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2cccc3[nH]cc(Cc4ccc(-c5ccccc5)cc4)c23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H27NO6/c29-15-22-24(30)25(31)26(32)27(34-22)33-21-8-4-7-20-23(21)19(14-28-20)13-16-9-11-18(12-10-16)17-5-2-1-3-6-17/h1-12,14,22,24-32H,13,15H2/t22-,24-,25+,26-,27-/m1/s1
InChIKeyWHIJALZOCQDRDN-UIKHAHSZSA-N
XLogP2.60
TPSA115.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 52.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-phenylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-phenylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol (CID 11328684) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-phenylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-phenylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-phenylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol is OC[C@H]1O[C@@H](Oc2cccc3[nH]cc(Cc4ccc(-c5ccccc5)cc4)c23)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-phenylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol?
The InChIKey is WHIJALZOCQDRDN-UIKHAHSZSA-N. The full InChI is InChI=1S/C27H27NO6/c29-15-22-24(30)25(31)26(32)27(34-22)33-21-8-4-7-20-23(21)19(14-28-20)13-16-9-11-18(12-10-16)17-5-2-1-3-6-17/h1-12,14,22,24-32H,13,15H2/t22-,24-,25+,26-,27-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-phenylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-phenylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol has a molecular weight of 461.51 g/mol, XLogP of 2.60, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-phenylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 11328684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).