(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[6-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol

C26H32N2O7 — CID 68632079

IUPAC(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[6-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol
SMILESCc1cc(O[C@]2(O)[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)c2c(CCc3ccc4c(c3)CCCC4)[nH]nc2c1
InChIInChI=1S/C26H32N2O7/c1-14-10-19-22(20(11-14)35-26(33)24(31)23(30)21(13-29)34-25(26)32)18(27-28-19)9-7-15-6-8-16-4-2-3-5-17(16)12-15/h6,8,10-12,21,23-25,29-33H,2-5,7,9,13H2,1H3,(H,27,28)/t21-,23-,24+,25-,26+/m1/s1
InChIKeyFZUWTJHTCILMCG-ZGLCYIBRSA-N
MW484.55 g/mol
LogP1.03
Rot. Bonds6

About (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[6-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol

(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[6-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol (PubChem CID 68632079) has the molecular formula C26H32N2O7 and a molecular weight of 484.55 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[6-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[6-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol
PubChem CID68632079
Molecular FormulaC26H32N2O7
Molecular Weight484.55 g/mol
Exact Mass484.22
IUPAC Name(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[6-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol
SMILESCc1cc(O[C@]2(O)[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)c2c(CCc3ccc4c(c3)CCCC4)[nH]nc2c1
InChIInChI=1S/C26H32N2O7/c1-14-10-19-22(20(11-14)35-26(33)24(31)23(30)21(13-29)34-25(26)32)18(27-28-19)9-7-15-6-8-16-4-2-3-5-17(16)12-15/h6,8,10-12,21,23-25,29-33H,2-5,7,9,13H2,1H3,(H,27,28)/t21-,23-,24+,25-,26+/m1/s1
InChIKeyFZUWTJHTCILMCG-ZGLCYIBRSA-N
XLogP1.03
TPSA148.29 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 51.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[6-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol?
The IUPAC name of (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[6-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol (CID 68632079) is (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[6-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[6-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol?
The canonical SMILES for (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[6-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol is Cc1cc(O[C@]2(O)[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)c2c(CCc3ccc4c(c3)CCCC4)[nH]nc2c1.
What is the InChIKey of (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[6-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol?
The InChIKey is FZUWTJHTCILMCG-ZGLCYIBRSA-N. The full InChI is InChI=1S/C26H32N2O7/c1-14-10-19-22(20(11-14)35-26(33)24(31)23(30)21(13-29)34-25(26)32)18(27-28-19)9-7-15-6-8-16-4-2-3-5-17(16)12-15/h6,8,10-12,21,23-25,29-33H,2-5,7,9,13H2,1H3,(H,27,28)/t21-,23-,24+,25-,26+/m1/s1.
What are the key properties of (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[6-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol?
(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[6-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol has a molecular weight of 484.55 g/mol, XLogP of 1.03, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[6-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol is sourced from PubChem (CID 68632079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).