(3R,7R,11S,15S,18S,22S,26R,30R)-17-(benzenesulfonyl)-1-[(2S)-1-[(3R,7R,11S,15S)-16-[(4-methoxyphenyl)methoxy]-3,7,11,15-tetramethylhexadecoxy]-3-phenylmethoxypropan-2-yl]oxy-32-[(2S)-2-[(3R,7R,11S,15S)-16-[(4-methoxyphenyl)methoxy]-3,7,11,15-tetramethylhexadecoxy]-3-phenylmethoxypropoxy]-3,7,11,15,18,22,26,30-octamethyldotriacontan-16-ol

C122H206O13S — CID 10510773

IUPAC(3R,7R,11S,15S,18S,22S,26R,30R)-17-(benzenesulfonyl)-1-[(2S)-1-[(3R,7R,11S,15S)-16-[(4-methoxyphenyl)methoxy]-3,7,11,15-tetramethylhexadecoxy]-3-phenylmethoxypropan-2-yl]oxy-32-[(2S)-2-[(3R,7R,11S,15S)-16-[(4-methoxyphenyl)methoxy]-3,7,11,15-tetramethylhexadecoxy]-3-phenylmethoxypropoxy]-3,7,11,15,18,22,26,30-octamethyldotriacontan-16-ol
SMILESCOc1ccc(COC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COCc2ccccc2)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)C(O)C([C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COCc2ccccc2)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)COCc2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C122H206O13S/c1-96(40-28-44-100(5)52-36-60-108(13)86-130-90-114-70-74-116(126-17)75-71-114)48-32-54-104(9)78-82-128-92-119(95-133-89-113-66-24-20-25-67-113)135-85-81-107(12)57-35-51-99(4)42-30-46-102(7)58-38-62-110(15)121(123)122(136(124,125)120-68-26-21-27-69-120)111(16)63-39-59-103(8)47-31-43-97(2)49-33-55-105(10)79-83-129-93-118(94-132-88-112-64-22-19-23-65-112)134-84-80-106(11)56-34-50-98(3)41-29-45-101(6)53-37-61-109(14)87-131-91-115-72-76-117(127-18)77-73-115/h19-27,64-77,96-111,118-119,121-123H,28-63,78-95H2,1-18H3/t96-,97-,98-,99-,100+,101+,102+,103+,104-,105-,106-,107-,108+,109+,110+,111+,118+,119+,121?,122?/m1/s1
InChIKeyBKRAEDGTJJPGSO-STFKBYGBSA-N
MW1913.04 g/mol
LogP32.66
Rot. Bonds89

About (3R,7R,11S,15S,18S,22S,26R,30R)-17-(benzenesulfonyl)-1-[(2S)-1-[(3R,7R,11S,15S)-16-[(4-methoxyphenyl)methoxy]-3,7,11,15-tetramethylhexadecoxy]-3-phenylmethoxypropan-2-yl]oxy-32-[(2S)-2-[(3R,7R,11S,15S)-16-[(4-methoxyphenyl)methoxy]-3,7,11,15-tetramethylhexadecoxy]-3-phenylmethoxypropoxy]-3,7,11,15,18,22,26,30-octamethyldotriacontan-16-ol

(3R,7R,11S,15S,18S,22S,26R,30R)-17-(benzenesulfonyl)-1-[(2S)-1-[(3R,7R,11S,15S)-16-[(4-methoxyphenyl)methoxy]-3,7,11,15-tetramethylhexadecoxy]-3-phenylmethoxypropan-2-yl]oxy-32-[(2S)-2-[(3R,7R,11S,15S)-16-[(4-methoxyphenyl)methoxy]-3,7,11,15-tetramethylhexadecoxy]-3-phenylmethoxypropoxy]-3,7,11,15,18,22,26,30-octamethyldotriacontan-16-ol (PubChem CID 10510773) has the molecular formula C122H206O13S and a molecular weight of 1913.04 g/mol. Its IUPAC name is (3R,7R,11S,15S,18S,22S,26R,30R)-17-(benzenesulfonyl)-1-[(2S)-1-[(3R,7R,11S,15S)-16-[(4-methoxyphenyl)methoxy]-3,7,11,15-tetramethylhexadecoxy]-3-phenylmethoxypropan-2-yl]oxy-32-[(2S)-2-[(3R,7R,11S,15S)-16-[(4-methoxyphenyl)methoxy]-3,7,11,15-tetramethylhexadecoxy]-3-phenylmethoxypropoxy]-3,7,11,15,18,22,26,30-octamethyldotriacontan-16-ol.

Molecular Properties

Compound Name(3R,7R,11S,15S,18S,22S,26R,30R)-17-(benzenesulfonyl)-1-[(2S)-1-[(3R,7R,11S,15S)-16-[(4-methoxyphenyl)methoxy]-3,7,11,15-tetramethylhexadecoxy]-3-phenylmethoxypropan-2-yl]oxy-32-[(2S)-2-[(3R,7R,11S,15S)-16-[(4-methoxyphenyl)methoxy]-3,7,11,15-tetramethylhexadecoxy]-3-phenylmethoxypropoxy]-3,7,11,15,18,22,26,30-octamethyldotriacontan-16-ol
PubChem CID10510773
Molecular FormulaC122H206O13S
Molecular Weight1913.04 g/mol
Exact Mass1911.52
IUPAC Name(3R,7R,11S,15S,18S,22S,26R,30R)-17-(benzenesulfonyl)-1-[(2S)-1-[(3R,7R,11S,15S)-16-[(4-methoxyphenyl)methoxy]-3,7,11,15-tetramethylhexadecoxy]-3-phenylmethoxypropan-2-yl]oxy-32-[(2S)-2-[(3R,7R,11S,15S)-16-[(4-methoxyphenyl)methoxy]-3,7,11,15-tetramethylhexadecoxy]-3-phenylmethoxypropoxy]-3,7,11,15,18,22,26,30-octamethyldotriacontan-16-ol
SMILESCOc1ccc(COC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COCc2ccccc2)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)C(O)C([C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COCc2ccccc2)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)COCc2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C122H206O13S/c1-96(40-28-44-100(5)52-36-60-108(13)86-130-90-114-70-74-116(126-17)75-71-114)48-32-54-104(9)78-82-128-92-119(95-133-89-113-66-24-20-25-67-113)135-85-81-107(12)57-35-51-99(4)42-30-46-102(7)58-38-62-110(15)121(123)122(136(124,125)120-68-26-21-27-69-120)111(16)63-39-59-103(8)47-31-43-97(2)49-33-55-105(10)79-83-129-93-118(94-132-88-112-64-22-19-23-65-112)134-84-80-106(11)56-34-50-98(3)41-29-45-101(6)53-37-61-109(14)87-131-91-115-72-76-117(127-18)77-73-115/h19-27,64-77,96-111,118-119,121-123H,28-63,78-95H2,1-18H3/t96-,97-,98-,99-,100+,101+,102+,103+,104-,105-,106-,107-,108+,109+,110+,111+,118+,119+,121?,122?/m1/s1
InChIKeyBKRAEDGTJJPGSO-STFKBYGBSA-N
XLogP32.66
TPSA146.67 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds89
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001913.04
LogP ≤ 532.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (3R,7R,11S,15S,18S,22S,26R,30R)-17-(benzenesulfonyl)-1-[(2S)-1-[(3R,7R,11S,15S)-16-[(4-methoxyphenyl)methoxy]-3,7,11,15-tetramethylhexadecoxy]-3-phenylmethoxypropan-2-yl]oxy-32-[(2S)-2-[(3R,7R,11S,15S)-16-[(4-methoxyphenyl)methoxy]-3,7,11,15-tetramethylhexadecoxy]-3-phenylmethoxypropoxy]-3,7,11,15,18,22,26,30-octamethyldotriacontan-16-ol with MolForge

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Related Compounds

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CID 10630358
1-[[(2S)-3-(benzenesulfonyl)-2-methylpropoxy]methyl]-4-methoxybenzene
CID 10903767
(2R)-1-benzylsulfonyl-3-[(4-methoxyphenyl)methoxy]propan-2-ol
CID 6977010
1-[2-(benzenesulfonylmethyl)prop-2-enoxymethyl]-4-methoxybenzene
CID 10592693
1,4-bis[(4-methoxyphenyl)methoxy]butan-2-ol
CID 14814213
methane;(4R)-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentanal;(4R)-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentan-1-ol
CID 160895993
(2R,3R,4R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 10491992
(3S)-1-[(4-methoxyphenyl)methoxy]-5-phenylpentan-3-ol
CID 20758158
[(2R)-2-methylheptoxy]methylbenzene
CID 126666980
(3S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenylmethoxybutan-2-one
CID 10860440
(3R)-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxybutan-2-one
CID 11255470
2,3-bis[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxymethylbenzene
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Frequently Asked Questions

What is the IUPAC name of (3R,7R,11S,15S,18S,22S,26R,30R)-17-(benzenesulfonyl)-1-[(2S)-1-[(3R,7R,11S,15S)-16-[(4-methoxyphenyl)methoxy]-3,7,11,15-tetramethylhexadecoxy]-3-phenylmethoxypropan-2-yl]oxy-32-[(2S)-2-[(3R,7R,11S,15S)-16-[(4-methoxyphenyl)methoxy]-3,7,11,15-tetramethylhexadecoxy]-3-phenylmethoxypropoxy]-3,7,11,15,18,22,26,30-octamethyldotriacontan-16-ol?
The IUPAC name of (3R,7R,11S,15S,18S,22S,26R,30R)-17-(benzenesulfonyl)-1-[(2S)-1-[(3R,7R,11S,15S)-16-[(4-methoxyphenyl)methoxy]-3,7,11,15-tetramethylhexadecoxy]-3-phenylmethoxypropan-2-yl]oxy-32-[(2S)-2-[(3R,7R,11S,15S)-16-[(4-methoxyphenyl)methoxy]-3,7,11,15-tetramethylhexadecoxy]-3-phenylmethoxypropoxy]-3,7,11,15,18,22,26,30-octamethyldotriacontan-16-ol (CID 10510773) is (3R,7R,11S,15S,18S,22S,26R,30R)-17-(benzenesulfonyl)-1-[(2S)-1-[(3R,7R,11S,15S)-16-[(4-methoxyphenyl)methoxy]-3,7,11,15-tetramethylhexadecoxy]-3-phenylmethoxypropan-2-yl]oxy-32-[(2S)-2-[(3R,7R,11S,15S)-16-[(4-methoxyphenyl)methoxy]-3,7,11,15-tetramethylhexadecoxy]-3-phenylmethoxypropoxy]-3,7,11,15,18,22,26,30-octamethyldotriacontan-16-ol.
What is the SMILES notation for (3R,7R,11S,15S,18S,22S,26R,30R)-17-(benzenesulfonyl)-1-[(2S)-1-[(3R,7R,11S,15S)-16-[(4-methoxyphenyl)methoxy]-3,7,11,15-tetramethylhexadecoxy]-3-phenylmethoxypropan-2-yl]oxy-32-[(2S)-2-[(3R,7R,11S,15S)-16-[(4-methoxyphenyl)methoxy]-3,7,11,15-tetramethylhexadecoxy]-3-phenylmethoxypropoxy]-3,7,11,15,18,22,26,30-octamethyldotriacontan-16-ol?
The canonical SMILES for (3R,7R,11S,15S,18S,22S,26R,30R)-17-(benzenesulfonyl)-1-[(2S)-1-[(3R,7R,11S,15S)-16-[(4-methoxyphenyl)methoxy]-3,7,11,15-tetramethylhexadecoxy]-3-phenylmethoxypropan-2-yl]oxy-32-[(2S)-2-[(3R,7R,11S,15S)-16-[(4-methoxyphenyl)methoxy]-3,7,11,15-tetramethylhexadecoxy]-3-phenylmethoxypropoxy]-3,7,11,15,18,22,26,30-octamethyldotriacontan-16-ol is COc1ccc(COC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COCc2ccccc2)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)C(O)C([C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COCc2ccccc2)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)COCc2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (3R,7R,11S,15S,18S,22S,26R,30R)-17-(benzenesulfonyl)-1-[(2S)-1-[(3R,7R,11S,15S)-16-[(4-methoxyphenyl)methoxy]-3,7,11,15-tetramethylhexadecoxy]-3-phenylmethoxypropan-2-yl]oxy-32-[(2S)-2-[(3R,7R,11S,15S)-16-[(4-methoxyphenyl)methoxy]-3,7,11,15-tetramethylhexadecoxy]-3-phenylmethoxypropoxy]-3,7,11,15,18,22,26,30-octamethyldotriacontan-16-ol?
The InChIKey is BKRAEDGTJJPGSO-STFKBYGBSA-N. The full InChI is InChI=1S/C122H206O13S/c1-96(40-28-44-100(5)52-36-60-108(13)86-130-90-114-70-74-116(126-17)75-71-114)48-32-54-104(9)78-82-128-92-119(95-133-89-113-66-24-20-25-67-113)135-85-81-107(12)57-35-51-99(4)42-30-46-102(7)58-38-62-110(15)121(123)122(136(124,125)120-68-26-21-27-69-120)111(16)63-39-59-103(8)47-31-43-97(2)49-33-55-105(10)79-83-129-93-118(94-132-88-112-64-22-19-23-65-112)134-84-80-106(11)56-34-50-98(3)41-29-45-101(6)53-37-61-109(14)87-131-91-115-72-76-117(127-18)77-73-115/h19-27,64-77,96-111,118-119,121-123H,28-63,78-95H2,1-18H3/t96-,97-,98-,99-,100+,101+,102+,103+,104-,105-,106-,107-,108+,109+,110+,111+,118+,119+,121?,122?/m1/s1.
What are the key properties of (3R,7R,11S,15S,18S,22S,26R,30R)-17-(benzenesulfonyl)-1-[(2S)-1-[(3R,7R,11S,15S)-16-[(4-methoxyphenyl)methoxy]-3,7,11,15-tetramethylhexadecoxy]-3-phenylmethoxypropan-2-yl]oxy-32-[(2S)-2-[(3R,7R,11S,15S)-16-[(4-methoxyphenyl)methoxy]-3,7,11,15-tetramethylhexadecoxy]-3-phenylmethoxypropoxy]-3,7,11,15,18,22,26,30-octamethyldotriacontan-16-ol?
(3R,7R,11S,15S,18S,22S,26R,30R)-17-(benzenesulfonyl)-1-[(2S)-1-[(3R,7R,11S,15S)-16-[(4-methoxyphenyl)methoxy]-3,7,11,15-tetramethylhexadecoxy]-3-phenylmethoxypropan-2-yl]oxy-32-[(2S)-2-[(3R,7R,11S,15S)-16-[(4-methoxyphenyl)methoxy]-3,7,11,15-tetramethylhexadecoxy]-3-phenylmethoxypropoxy]-3,7,11,15,18,22,26,30-octamethyldotriacontan-16-ol has a molecular weight of 1913.04 g/mol, XLogP of 32.66, 89 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R,11S,15S,18S,22S,26R,30R)-17-(benzenesulfonyl)-1-[(2S)-1-[(3R,7R,11S,15S)-16-[(4-methoxyphenyl)methoxy]-3,7,11,15-tetramethylhexadecoxy]-3-phenylmethoxypropan-2-yl]oxy-32-[(2S)-2-[(3R,7R,11S,15S)-16-[(4-methoxyphenyl)methoxy]-3,7,11,15-tetramethylhexadecoxy]-3-phenylmethoxypropoxy]-3,7,11,15,18,22,26,30-octamethyldotriacontan-16-ol is sourced from PubChem (CID 10510773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).