(2S,3S,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-[3-(2-aminoethylsulfanyl)propoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis[(4-chlorophenyl)methoxy]-6-[(4-chlorophenyl)methoxymethyl]oxan-3-ol

C86H94Cl3NO16S — CID 10877019

IUPAC(2S,3S,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-[3-(2-aminoethylsulfanyl)propoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis[(4-chlorophenyl)methoxy]-6-[(4-chlorophenyl)methoxymethyl]oxan-3-ol
SMILESNCCSCCCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O[C@@H]1O[C@H](COCc2ccc(Cl)cc2)[C@@H](OCc2ccc(Cl)cc2)[C@H](OCc2ccc(Cl)cc2)[C@@H]1O
InChIInChI=1S/C86H94Cl3NO16S/c87-69-38-32-66(33-39-69)50-94-57-72-76(96-55-67-34-40-70(88)41-35-67)79(99-56-68-36-42-71(89)43-37-68)75(91)84(102-72)105-83-81(101-54-65-30-17-6-18-31-65)78(98-52-63-26-13-4-14-27-63)74(59-93-49-61-22-9-2-10-23-61)104-86(83)106-82-80(100-53-64-28-15-5-16-29-64)77(97-51-62-24-11-3-12-25-62)73(58-92-48-60-20-7-1-8-21-60)103-85(82)95-45-19-46-107-47-44-90/h1-18,20-43,72-86,91H,19,44-59,90H2/t72-,73-,74-,75+,76-,77-,78-,79-,80+,81+,82+,83+,84+,85-,86+/m1/s1
InChIKeyVPSFONOTNXYMKT-JJROUALZSA-N
MW1536.11 g/mol
LogP15.51
Rot. Bonds41

About (2S,3S,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-[3-(2-aminoethylsulfanyl)propoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis[(4-chlorophenyl)methoxy]-6-[(4-chlorophenyl)methoxymethyl]oxan-3-ol

(2S,3S,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-[3-(2-aminoethylsulfanyl)propoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis[(4-chlorophenyl)methoxy]-6-[(4-chlorophenyl)methoxymethyl]oxan-3-ol (PubChem CID 10877019) has the molecular formula C86H94Cl3NO16S and a molecular weight of 1536.11 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-[3-(2-aminoethylsulfanyl)propoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis[(4-chlorophenyl)methoxy]-6-[(4-chlorophenyl)methoxymethyl]oxan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-[3-(2-aminoethylsulfanyl)propoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis[(4-chlorophenyl)methoxy]-6-[(4-chlorophenyl)methoxymethyl]oxan-3-ol
PubChem CID10877019
Molecular FormulaC86H94Cl3NO16S
Molecular Weight1536.11 g/mol
Exact Mass1533.54
IUPAC Name(2S,3S,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-[3-(2-aminoethylsulfanyl)propoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis[(4-chlorophenyl)methoxy]-6-[(4-chlorophenyl)methoxymethyl]oxan-3-ol
SMILESNCCSCCCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O[C@@H]1O[C@H](COCc2ccc(Cl)cc2)[C@@H](OCc2ccc(Cl)cc2)[C@H](OCc2ccc(Cl)cc2)[C@@H]1O
InChIInChI=1S/C86H94Cl3NO16S/c87-69-38-32-66(33-39-69)50-94-57-72-76(96-55-67-34-40-70(88)41-35-67)79(99-56-68-36-42-71(89)43-37-68)75(91)84(102-72)105-83-81(101-54-65-30-17-6-18-31-65)78(98-52-63-26-13-4-14-27-63)74(59-93-49-61-22-9-2-10-23-61)104-86(83)106-82-80(100-53-64-28-15-5-16-29-64)77(97-51-62-24-11-3-12-25-62)73(58-92-48-60-20-7-1-8-21-60)103-85(82)95-45-19-46-107-47-44-90/h1-18,20-43,72-86,91H,19,44-59,90H2/t72-,73-,74-,75+,76-,77-,78-,79-,80+,81+,82+,83+,84+,85-,86+/m1/s1
InChIKeyVPSFONOTNXYMKT-JJROUALZSA-N
XLogP15.51
TPSA184.70 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds41
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001536.11
LogP ≤ 515.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,3S,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-[3-(2-aminoethylsulfanyl)propoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis[(4-chlorophenyl)methoxy]-6-[(4-chlorophenyl)methoxymethyl]oxan-3-ol with MolForge

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Related Compounds

(1S,2S,3R,4S,5R,6S)-2,3,4,5-tetrakis(phenylmethoxy)-6-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexan-1-ol
CID 101187763
(2R,3R,4R,5R,6R)-6-[(4-chlorophenyl)methoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 22956578
2-[[4-[3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[[4-[3-[3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-pent-4-enoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methoxy]-3,5-bis(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 177482275
(2S,3S,4S,5R,6R)-3-[(2S,3S,4S,5R,6R)-3-[(2S,3S,4S,5R,6R)-3-[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 87498109
(2R,3R,4R,5S,6R)-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-tris[(4-chlorophenyl)methoxy]-6-[(4-chlorophenyl)methoxymethyl]oxan-2-yl]oxyoxan-3-amine
CID 101090690
(2S,3R,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 11513699
2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 3665979
methyl 6-[(2S,3S,4S,5R,6R)-3-[(2S,3S,4S,5R,6R)-3-[(2S,3S,4S,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexanoate
CID 25132893
(2S,3S,4R,5R,6R)-2-[(2R,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 11263097
methyl 9-[(2S,3S,4S,5R,6R)-3-[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate
CID 87909107
(2R,4S,5R)-2-[(2R,4R,5R)-2-[(2R,4R,5R)-2-[(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 140511309
(2S,4R,5S)-2-[(2S,4S,5S)-2-[(2S,4S,5S)-2-[(2S,4S,5S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 146034547

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-[3-(2-aminoethylsulfanyl)propoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis[(4-chlorophenyl)methoxy]-6-[(4-chlorophenyl)methoxymethyl]oxan-3-ol?
The IUPAC name of (2S,3S,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-[3-(2-aminoethylsulfanyl)propoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis[(4-chlorophenyl)methoxy]-6-[(4-chlorophenyl)methoxymethyl]oxan-3-ol (CID 10877019) is (2S,3S,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-[3-(2-aminoethylsulfanyl)propoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis[(4-chlorophenyl)methoxy]-6-[(4-chlorophenyl)methoxymethyl]oxan-3-ol.
What is the SMILES notation for (2S,3S,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-[3-(2-aminoethylsulfanyl)propoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis[(4-chlorophenyl)methoxy]-6-[(4-chlorophenyl)methoxymethyl]oxan-3-ol?
The canonical SMILES for (2S,3S,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-[3-(2-aminoethylsulfanyl)propoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis[(4-chlorophenyl)methoxy]-6-[(4-chlorophenyl)methoxymethyl]oxan-3-ol is NCCSCCCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O[C@@H]1O[C@H](COCc2ccc(Cl)cc2)[C@@H](OCc2ccc(Cl)cc2)[C@H](OCc2ccc(Cl)cc2)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-[3-(2-aminoethylsulfanyl)propoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis[(4-chlorophenyl)methoxy]-6-[(4-chlorophenyl)methoxymethyl]oxan-3-ol?
The InChIKey is VPSFONOTNXYMKT-JJROUALZSA-N. The full InChI is InChI=1S/C86H94Cl3NO16S/c87-69-38-32-66(33-39-69)50-94-57-72-76(96-55-67-34-40-70(88)41-35-67)79(99-56-68-36-42-71(89)43-37-68)75(91)84(102-72)105-83-81(101-54-65-30-17-6-18-31-65)78(98-52-63-26-13-4-14-27-63)74(59-93-49-61-22-9-2-10-23-61)104-86(83)106-82-80(100-53-64-28-15-5-16-29-64)77(97-51-62-24-11-3-12-25-62)73(58-92-48-60-20-7-1-8-21-60)103-85(82)95-45-19-46-107-47-44-90/h1-18,20-43,72-86,91H,19,44-59,90H2/t72-,73-,74-,75+,76-,77-,78-,79-,80+,81+,82+,83+,84+,85-,86+/m1/s1.
What are the key properties of (2S,3S,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-[3-(2-aminoethylsulfanyl)propoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis[(4-chlorophenyl)methoxy]-6-[(4-chlorophenyl)methoxymethyl]oxan-3-ol?
(2S,3S,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-[3-(2-aminoethylsulfanyl)propoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis[(4-chlorophenyl)methoxy]-6-[(4-chlorophenyl)methoxymethyl]oxan-3-ol has a molecular weight of 1536.11 g/mol, XLogP of 15.51, 41 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-[3-(2-aminoethylsulfanyl)propoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis[(4-chlorophenyl)methoxy]-6-[(4-chlorophenyl)methoxymethyl]oxan-3-ol is sourced from PubChem (CID 10877019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).