(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-ol

C61H70O12S — CID 11766545

IUPAC(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-ol
SMILESCS[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C61H70O12S/c1-41-50(62)53(63-35-44-23-11-5-12-24-44)56(66-38-47-29-17-8-18-30-47)59(69-41)72-51-42(2)70-60(57(67-39-48-31-19-9-20-32-48)54(51)64-36-45-25-13-6-14-26-45)73-52-43(3)71-61(74-4)58(68-40-49-33-21-10-22-34-49)55(52)65-37-46-27-15-7-16-28-46/h5-34,41-43,50-62H,35-40H2,1-4H3/t41-,42-,43-,50-,51-,52-,53+,54+,55+,56+,57+,58+,59-,60-,61-/m0/s1
InChIKeyUEWCASSYKNFFAE-UUNSRMBQSA-N
MW1027.29 g/mol
LogP10.23
Rot. Bonds23

About (2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-ol

(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-ol (PubChem CID 11766545) has the molecular formula C61H70O12S and a molecular weight of 1027.29 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-ol
PubChem CID11766545
Molecular FormulaC61H70O12S
Molecular Weight1027.29 g/mol
Exact Mass1026.46
IUPAC Name(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-ol
SMILESCS[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C61H70O12S/c1-41-50(62)53(63-35-44-23-11-5-12-24-44)56(66-38-47-29-17-8-18-30-47)59(69-41)72-51-42(2)70-60(57(67-39-48-31-19-9-20-32-48)54(51)64-36-45-25-13-6-14-26-45)73-52-43(3)71-61(74-4)58(68-40-49-33-21-10-22-34-49)55(52)65-37-46-27-15-7-16-28-46/h5-34,41-43,50-62H,35-40H2,1-4H3/t41-,42-,43-,50-,51-,52-,53+,54+,55+,56+,57+,58+,59-,60-,61-/m0/s1
InChIKeyUEWCASSYKNFFAE-UUNSRMBQSA-N
XLogP10.23
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.29
LogP ≤ 510.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze (2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-ol with MolForge

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Launch Full Analysis

Related Compounds

[(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 10101534
6-methyl-2-[6-methyl-2,4,5-tris(phenylmethoxy)oxan-3-yl]oxy-5-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxyoxan-3-ol
CID 163088861
(3R,6S)-5-methoxy-2-methyl-6-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-amine
CID 134831113
(2S,3S,5S)-2,6-dimethyl-4-phenylmethoxyoxane-3,5-diol
CID 167585367
[(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 14131744
(2S,3R,5S)-2,6-dimethyl-5-phenylmethoxy-4-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-ol
CID 59491334
(2S,3R,4S,5S,6S)-2-methoxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol
CID 10808327
(2R,3S,4S,5R,6R)-2-methyl-3,5,6-tris(phenylmethoxy)oxan-4-ol
CID 11080578
6-(4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl)oxy-2-methyl-5-phenylmethoxyoxane-3,4-diol
CID 163040985
(2S,3S,4S,5R,6S)-2-[[(3aR,4S,6R,7R,7aR)-2,2,6-trimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-methyl-5-[(2S,3S,4S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxyoxan-3-ol
CID 162905165
3-methyl-2-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexan-1-ol
CID 118424571
(3R,6S)-3-azido-5-methoxy-2-methyl-6-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxane
CID 134831161

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-ol?
The IUPAC name of (2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-ol (CID 11766545) is (2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-ol.
What is the SMILES notation for (2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-ol?
The canonical SMILES for (2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-ol is CS[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-ol?
The InChIKey is UEWCASSYKNFFAE-UUNSRMBQSA-N. The full InChI is InChI=1S/C61H70O12S/c1-41-50(62)53(63-35-44-23-11-5-12-24-44)56(66-38-47-29-17-8-18-30-47)59(69-41)72-51-42(2)70-60(57(67-39-48-31-19-9-20-32-48)54(51)64-36-45-25-13-6-14-26-45)73-52-43(3)71-61(74-4)58(68-40-49-33-21-10-22-34-49)55(52)65-37-46-27-15-7-16-28-46/h5-34,41-43,50-62H,35-40H2,1-4H3/t41-,42-,43-,50-,51-,52-,53+,54+,55+,56+,57+,58+,59-,60-,61-/m0/s1.
What are the key properties of (2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-ol?
(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-ol has a molecular weight of 1027.29 g/mol, XLogP of 10.23, 23 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-ol is sourced from PubChem (CID 11766545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).