(2S)-3-cyclohexyl-2-[(2S,3S,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4R)-2-(hydroxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoic acid

C27H46O15 — CID 90664194

IUPAC(2S)-3-cyclohexyl-2-[(2S,3S,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4R)-2-(hydroxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoic acid
SMILESC[C@@H]1O[C@@H](O[C@@H]2[C@H](CO)OCC[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H46O15/c1-12-18(30)20(32)21(33)26(38-12)42-23-14(7-8-37-17(23)11-29)40-27-22(34)24(19(31)16(10-28)41-27)39-15(25(35)36)9-13-5-3-2-4-6-13/h12-24,26-34H,2-11H2,1H3,(H,35,36)/t12-,14+,15-,16-,17-,18+,19-,20-,21-,22-,23-,24-,26-,27+/m0/s1
InChIKeyNRCMTTYCOBZGOX-MCZQSVPUSA-N
MW610.65 g/mol
LogP-2.39
Rot. Bonds11

About (2S)-3-cyclohexyl-2-[(2S,3S,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4R)-2-(hydroxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoic acid

(2S)-3-cyclohexyl-2-[(2S,3S,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4R)-2-(hydroxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoic acid (PubChem CID 90664194) has the molecular formula C27H46O15 and a molecular weight of 610.65 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-[(2S,3S,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4R)-2-(hydroxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-cyclohexyl-2-[(2S,3S,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4R)-2-(hydroxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoic acid
PubChem CID90664194
Molecular FormulaC27H46O15
Molecular Weight610.65 g/mol
Exact Mass610.28
IUPAC Name(2S)-3-cyclohexyl-2-[(2S,3S,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4R)-2-(hydroxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoic acid
SMILESC[C@@H]1O[C@@H](O[C@@H]2[C@H](CO)OCC[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H46O15/c1-12-18(30)20(32)21(33)26(38-12)42-23-14(7-8-37-17(23)11-29)40-27-22(34)24(19(31)16(10-28)41-27)39-15(25(35)36)9-13-5-3-2-4-6-13/h12-24,26-34H,2-11H2,1H3,(H,35,36)/t12-,14+,15-,16-,17-,18+,19-,20-,21-,22-,23-,24-,26-,27+/m0/s1
InChIKeyNRCMTTYCOBZGOX-MCZQSVPUSA-N
XLogP-2.39
TPSA234.29 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500610.65
LogP ≤ 5-2.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze (2S)-3-cyclohexyl-2-[(2S,3S,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4R)-2-(hydroxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-2-[(2S,3S,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4R)-2-(hydroxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoic acid?
The IUPAC name of (2S)-3-cyclohexyl-2-[(2S,3S,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4R)-2-(hydroxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoic acid (CID 90664194) is (2S)-3-cyclohexyl-2-[(2S,3S,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4R)-2-(hydroxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoic acid.
What is the SMILES notation for (2S)-3-cyclohexyl-2-[(2S,3S,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4R)-2-(hydroxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoic acid?
The canonical SMILES for (2S)-3-cyclohexyl-2-[(2S,3S,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4R)-2-(hydroxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoic acid is C[C@@H]1O[C@@H](O[C@@H]2[C@H](CO)OCC[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S)-3-cyclohexyl-2-[(2S,3S,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4R)-2-(hydroxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoic acid?
The InChIKey is NRCMTTYCOBZGOX-MCZQSVPUSA-N. The full InChI is InChI=1S/C27H46O15/c1-12-18(30)20(32)21(33)26(38-12)42-23-14(7-8-37-17(23)11-29)40-27-22(34)24(19(31)16(10-28)41-27)39-15(25(35)36)9-13-5-3-2-4-6-13/h12-24,26-34H,2-11H2,1H3,(H,35,36)/t12-,14+,15-,16-,17-,18+,19-,20-,21-,22-,23-,24-,26-,27+/m0/s1.
What are the key properties of (2S)-3-cyclohexyl-2-[(2S,3S,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4R)-2-(hydroxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoic acid?
(2S)-3-cyclohexyl-2-[(2S,3S,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4R)-2-(hydroxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoic acid has a molecular weight of 610.65 g/mol, XLogP of -2.39, 11 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclohexyl-2-[(2S,3S,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4R)-2-(hydroxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoic acid is sourced from PubChem (CID 90664194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).