(2S,4S,5S)-6-ethyl-2-[[(3S,4S,6R)-4-[(2R,5S,6S)-6-ethyl-3-hydroxy-4,5-dimethyloxan-2-yl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-dimethyloxan-3-ol

C32H52O7S — CID 121288482

IUPAC(2S,4S,5S)-6-ethyl-2-[[(3S,4S,6R)-4-[(2R,5S,6S)-6-ethyl-3-hydroxy-4,5-dimethyloxan-2-yl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-dimethyloxan-3-ol
SMILESCCC1O[C@H](OCC2O[C@H](Sc3ccccc3)C(C)[C@@H](O[C@H]3O[C@@H](CC)[C@@H](C)C(C)C3O)[C@@H]2C)C(O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C32H52O7S/c1-9-24-17(3)19(5)27(33)30(36-24)35-16-26-21(7)29(22(8)32(38-26)40-23-14-12-11-13-15-23)39-31-28(34)20(6)18(4)25(10-2)37-31/h11-15,17-22,24-34H,9-10,16H2,1-8H3/t17-,18-,19-,20?,21+,22?,24?,25-,26?,27?,28?,29-,30-,31+,32+/m0/s1
InChIKeyIEODFRFWOLEUCL-YECDYYTMSA-N
MW580.83 g/mol
LogP5.71
Rot. Bonds9

About (2S,4S,5S)-6-ethyl-2-[[(3S,4S,6R)-4-[(2R,5S,6S)-6-ethyl-3-hydroxy-4,5-dimethyloxan-2-yl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-dimethyloxan-3-ol

(2S,4S,5S)-6-ethyl-2-[[(3S,4S,6R)-4-[(2R,5S,6S)-6-ethyl-3-hydroxy-4,5-dimethyloxan-2-yl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-dimethyloxan-3-ol (PubChem CID 121288482) has the molecular formula C32H52O7S and a molecular weight of 580.83 g/mol. Its IUPAC name is (2S,4S,5S)-6-ethyl-2-[[(3S,4S,6R)-4-[(2R,5S,6S)-6-ethyl-3-hydroxy-4,5-dimethyloxan-2-yl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-dimethyloxan-3-ol.

Molecular Properties

Compound Name(2S,4S,5S)-6-ethyl-2-[[(3S,4S,6R)-4-[(2R,5S,6S)-6-ethyl-3-hydroxy-4,5-dimethyloxan-2-yl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-dimethyloxan-3-ol
PubChem CID121288482
Molecular FormulaC32H52O7S
Molecular Weight580.83 g/mol
Exact Mass580.34
IUPAC Name(2S,4S,5S)-6-ethyl-2-[[(3S,4S,6R)-4-[(2R,5S,6S)-6-ethyl-3-hydroxy-4,5-dimethyloxan-2-yl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-dimethyloxan-3-ol
SMILESCCC1O[C@H](OCC2O[C@H](Sc3ccccc3)C(C)[C@@H](O[C@H]3O[C@@H](CC)[C@@H](C)C(C)C3O)[C@@H]2C)C(O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C32H52O7S/c1-9-24-17(3)19(5)27(33)30(36-24)35-16-26-21(7)29(22(8)32(38-26)40-23-14-12-11-13-15-23)39-31-28(34)20(6)18(4)25(10-2)37-31/h11-15,17-22,24-34H,9-10,16H2,1-8H3/t17-,18-,19-,20?,21+,22?,24?,25-,26?,27?,28?,29-,30-,31+,32+/m0/s1
InChIKeyIEODFRFWOLEUCL-YECDYYTMSA-N
XLogP5.71
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.83
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,4S,5S)-6-ethyl-2-[[(3S,4S,6R)-4-[(2R,5S,6S)-6-ethyl-3-hydroxy-4,5-dimethyloxan-2-yl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-dimethyloxan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-6-ethyl-2-[[(3S,4S,6R)-4-[(2R,5S,6S)-6-ethyl-3-hydroxy-4,5-dimethyloxan-2-yl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-dimethyloxan-3-ol?
The IUPAC name of (2S,4S,5S)-6-ethyl-2-[[(3S,4S,6R)-4-[(2R,5S,6S)-6-ethyl-3-hydroxy-4,5-dimethyloxan-2-yl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-dimethyloxan-3-ol (CID 121288482) is (2S,4S,5S)-6-ethyl-2-[[(3S,4S,6R)-4-[(2R,5S,6S)-6-ethyl-3-hydroxy-4,5-dimethyloxan-2-yl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-dimethyloxan-3-ol.
What is the SMILES notation for (2S,4S,5S)-6-ethyl-2-[[(3S,4S,6R)-4-[(2R,5S,6S)-6-ethyl-3-hydroxy-4,5-dimethyloxan-2-yl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-dimethyloxan-3-ol?
The canonical SMILES for (2S,4S,5S)-6-ethyl-2-[[(3S,4S,6R)-4-[(2R,5S,6S)-6-ethyl-3-hydroxy-4,5-dimethyloxan-2-yl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-dimethyloxan-3-ol is CCC1O[C@H](OCC2O[C@H](Sc3ccccc3)C(C)[C@@H](O[C@H]3O[C@@H](CC)[C@@H](C)C(C)C3O)[C@@H]2C)C(O)[C@@H](C)[C@@H]1C.
What is the InChIKey of (2S,4S,5S)-6-ethyl-2-[[(3S,4S,6R)-4-[(2R,5S,6S)-6-ethyl-3-hydroxy-4,5-dimethyloxan-2-yl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-dimethyloxan-3-ol?
The InChIKey is IEODFRFWOLEUCL-YECDYYTMSA-N. The full InChI is InChI=1S/C32H52O7S/c1-9-24-17(3)19(5)27(33)30(36-24)35-16-26-21(7)29(22(8)32(38-26)40-23-14-12-11-13-15-23)39-31-28(34)20(6)18(4)25(10-2)37-31/h11-15,17-22,24-34H,9-10,16H2,1-8H3/t17-,18-,19-,20?,21+,22?,24?,25-,26?,27?,28?,29-,30-,31+,32+/m0/s1.
What are the key properties of (2S,4S,5S)-6-ethyl-2-[[(3S,4S,6R)-4-[(2R,5S,6S)-6-ethyl-3-hydroxy-4,5-dimethyloxan-2-yl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-dimethyloxan-3-ol?
(2S,4S,5S)-6-ethyl-2-[[(3S,4S,6R)-4-[(2R,5S,6S)-6-ethyl-3-hydroxy-4,5-dimethyloxan-2-yl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-dimethyloxan-3-ol has a molecular weight of 580.83 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-6-ethyl-2-[[(3S,4S,6R)-4-[(2R,5S,6S)-6-ethyl-3-hydroxy-4,5-dimethyloxan-2-yl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-dimethyloxan-3-ol is sourced from PubChem (CID 121288482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).