(2S,6S,10R,14R)-2,6,10,14-tetramethyl-16-[(2S)-2-[(3R,7R,11S,15S,18S,22S,26R,30R)-3,7,11,15,18,22,26,30-octamethyl-32-[(2S)-3-phenylmethoxy-2-[(3R,7R,11S,15S)-3,7,11,15-tetramethyl-16-oxohexadecoxy]propoxy]dotriacontoxy]-3-phenylmethoxypropoxy]hexadecanal

C100H182O8 — CID 10630358

IUPAC(2S,6S,10R,14R)-2,6,10,14-tetramethyl-16-[(2S)-2-[(3R,7R,11S,15S,18S,22S,26R,30R)-3,7,11,15,18,22,26,30-octamethyl-32-[(2S)-3-phenylmethoxy-2-[(3R,7R,11S,15S)-3,7,11,15-tetramethyl-16-oxohexadecoxy]propoxy]dotriacontoxy]-3-phenylmethoxypropoxy]hexadecanal
SMILESC[C@H](CCC[C@H](C)CCC[C@H](C)CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO[C@@H](COCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)C=O)COCc1ccccc1)CCC[C@@H](C)CCOC[C@@H](COCc1ccccc1)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)C=O
InChIInChI=1S/C100H182O8/c1-81(35-23-37-83(3)45-29-53-91(11)65-69-103-77-100(80-106-76-98-61-21-18-22-62-98)108-72-68-94(14)56-32-48-86(6)40-26-42-88(8)50-34-58-96(16)74-102)43-27-51-89(9)63-64-90(10)52-28-44-82(2)36-24-38-85(5)47-31-55-93(13)67-71-107-99(79-105-75-97-59-19-17-20-60-97)78-104-70-66-92(12)54-30-46-84(4)39-25-41-87(7)49-33-57-95(15)73-101/h17-22,59-62,73-74,81-96,99-100H,23-58,63-72,75-80H2,1-16H3/t81-,82-,83+,84+,85+,86+,87-,88-,89-,90-,91+,92+,93+,94+,95-,96-,99-,100-/m0/s1
InChIKeyOYQQXWWWLNUQKH-ZXZHMJPMSA-N
MW1512.55 g/mol
LogP29.18
Rot. Bonds79

About (2S,6S,10R,14R)-2,6,10,14-tetramethyl-16-[(2S)-2-[(3R,7R,11S,15S,18S,22S,26R,30R)-3,7,11,15,18,22,26,30-octamethyl-32-[(2S)-3-phenylmethoxy-2-[(3R,7R,11S,15S)-3,7,11,15-tetramethyl-16-oxohexadecoxy]propoxy]dotriacontoxy]-3-phenylmethoxypropoxy]hexadecanal

(2S,6S,10R,14R)-2,6,10,14-tetramethyl-16-[(2S)-2-[(3R,7R,11S,15S,18S,22S,26R,30R)-3,7,11,15,18,22,26,30-octamethyl-32-[(2S)-3-phenylmethoxy-2-[(3R,7R,11S,15S)-3,7,11,15-tetramethyl-16-oxohexadecoxy]propoxy]dotriacontoxy]-3-phenylmethoxypropoxy]hexadecanal (PubChem CID 10630358) has the molecular formula C100H182O8 and a molecular weight of 1512.55 g/mol. Its IUPAC name is (2S,6S,10R,14R)-2,6,10,14-tetramethyl-16-[(2S)-2-[(3R,7R,11S,15S,18S,22S,26R,30R)-3,7,11,15,18,22,26,30-octamethyl-32-[(2S)-3-phenylmethoxy-2-[(3R,7R,11S,15S)-3,7,11,15-tetramethyl-16-oxohexadecoxy]propoxy]dotriacontoxy]-3-phenylmethoxypropoxy]hexadecanal.

Molecular Properties

Compound Name(2S,6S,10R,14R)-2,6,10,14-tetramethyl-16-[(2S)-2-[(3R,7R,11S,15S,18S,22S,26R,30R)-3,7,11,15,18,22,26,30-octamethyl-32-[(2S)-3-phenylmethoxy-2-[(3R,7R,11S,15S)-3,7,11,15-tetramethyl-16-oxohexadecoxy]propoxy]dotriacontoxy]-3-phenylmethoxypropoxy]hexadecanal
PubChem CID10630358
Molecular FormulaC100H182O8
Molecular Weight1512.55 g/mol
Exact Mass1511.38
IUPAC Name(2S,6S,10R,14R)-2,6,10,14-tetramethyl-16-[(2S)-2-[(3R,7R,11S,15S,18S,22S,26R,30R)-3,7,11,15,18,22,26,30-octamethyl-32-[(2S)-3-phenylmethoxy-2-[(3R,7R,11S,15S)-3,7,11,15-tetramethyl-16-oxohexadecoxy]propoxy]dotriacontoxy]-3-phenylmethoxypropoxy]hexadecanal
SMILESC[C@H](CCC[C@H](C)CCC[C@H](C)CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO[C@@H](COCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)C=O)COCc1ccccc1)CCC[C@@H](C)CCOC[C@@H](COCc1ccccc1)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)C=O
InChIInChI=1S/C100H182O8/c1-81(35-23-37-83(3)45-29-53-91(11)65-69-103-77-100(80-106-76-98-61-21-18-22-62-98)108-72-68-94(14)56-32-48-86(6)40-26-42-88(8)50-34-58-96(16)74-102)43-27-51-89(9)63-64-90(10)52-28-44-82(2)36-24-38-85(5)47-31-55-93(13)67-71-107-99(79-105-75-97-59-19-17-20-60-97)78-104-70-66-92(12)54-30-46-84(4)39-25-41-87(7)49-33-57-95(15)73-101/h17-22,59-62,73-74,81-96,99-100H,23-58,63-72,75-80H2,1-16H3/t81-,82-,83+,84+,85+,86+,87-,88-,89-,90-,91+,92+,93+,94+,95-,96-,99-,100-/m0/s1
InChIKeyOYQQXWWWLNUQKH-ZXZHMJPMSA-N
XLogP29.18
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds79
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001512.55
LogP ≤ 529.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,6S,10R,14R)-2,6,10,14-tetramethyl-16-[(2S)-2-[(3R,7R,11S,15S,18S,22S,26R,30R)-3,7,11,15,18,22,26,30-octamethyl-32-[(2S)-3-phenylmethoxy-2-[(3R,7R,11S,15S)-3,7,11,15-tetramethyl-16-oxohexadecoxy]propoxy]dotriacontoxy]-3-phenylmethoxypropoxy]hexadecanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-methyl-5-phenylmethoxypentanal
CID 11218003
(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanal
CID 25112676
(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
[(2S,3S,4S,5R,6R)-2-[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 87571157
2,3-bis[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxymethylbenzene
CID 139525451
(2S,4R)-2,4-dimethyl-5-(phenylmethoxymethoxy)pentanal
CID 11139553
[(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene
CID 167022005
[(2R)-2-methylheptoxy]methylbenzene
CID 126666980
(3-methyl-4-phenylbutoxy)methylbenzene
CID 86049172
(2S,3S)-2-(methoxymethoxy)-3-methyl-5-phenylmethoxypentanal
CID 11780450
(3R)-3-(octadecoxymethyl)-4-phenylmethoxybutanal
CID 163435782
[(3R)-9,9-dibromo-3-methylnon-8-enoxy]methylbenzene
CID 134859312

Frequently Asked Questions

What is the IUPAC name of (2S,6S,10R,14R)-2,6,10,14-tetramethyl-16-[(2S)-2-[(3R,7R,11S,15S,18S,22S,26R,30R)-3,7,11,15,18,22,26,30-octamethyl-32-[(2S)-3-phenylmethoxy-2-[(3R,7R,11S,15S)-3,7,11,15-tetramethyl-16-oxohexadecoxy]propoxy]dotriacontoxy]-3-phenylmethoxypropoxy]hexadecanal?
The IUPAC name of (2S,6S,10R,14R)-2,6,10,14-tetramethyl-16-[(2S)-2-[(3R,7R,11S,15S,18S,22S,26R,30R)-3,7,11,15,18,22,26,30-octamethyl-32-[(2S)-3-phenylmethoxy-2-[(3R,7R,11S,15S)-3,7,11,15-tetramethyl-16-oxohexadecoxy]propoxy]dotriacontoxy]-3-phenylmethoxypropoxy]hexadecanal (CID 10630358) is (2S,6S,10R,14R)-2,6,10,14-tetramethyl-16-[(2S)-2-[(3R,7R,11S,15S,18S,22S,26R,30R)-3,7,11,15,18,22,26,30-octamethyl-32-[(2S)-3-phenylmethoxy-2-[(3R,7R,11S,15S)-3,7,11,15-tetramethyl-16-oxohexadecoxy]propoxy]dotriacontoxy]-3-phenylmethoxypropoxy]hexadecanal.
What is the SMILES notation for (2S,6S,10R,14R)-2,6,10,14-tetramethyl-16-[(2S)-2-[(3R,7R,11S,15S,18S,22S,26R,30R)-3,7,11,15,18,22,26,30-octamethyl-32-[(2S)-3-phenylmethoxy-2-[(3R,7R,11S,15S)-3,7,11,15-tetramethyl-16-oxohexadecoxy]propoxy]dotriacontoxy]-3-phenylmethoxypropoxy]hexadecanal?
The canonical SMILES for (2S,6S,10R,14R)-2,6,10,14-tetramethyl-16-[(2S)-2-[(3R,7R,11S,15S,18S,22S,26R,30R)-3,7,11,15,18,22,26,30-octamethyl-32-[(2S)-3-phenylmethoxy-2-[(3R,7R,11S,15S)-3,7,11,15-tetramethyl-16-oxohexadecoxy]propoxy]dotriacontoxy]-3-phenylmethoxypropoxy]hexadecanal is C[C@H](CCC[C@H](C)CCC[C@H](C)CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO[C@@H](COCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)C=O)COCc1ccccc1)CCC[C@@H](C)CCOC[C@@H](COCc1ccccc1)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)C=O.
What is the InChIKey of (2S,6S,10R,14R)-2,6,10,14-tetramethyl-16-[(2S)-2-[(3R,7R,11S,15S,18S,22S,26R,30R)-3,7,11,15,18,22,26,30-octamethyl-32-[(2S)-3-phenylmethoxy-2-[(3R,7R,11S,15S)-3,7,11,15-tetramethyl-16-oxohexadecoxy]propoxy]dotriacontoxy]-3-phenylmethoxypropoxy]hexadecanal?
The InChIKey is OYQQXWWWLNUQKH-ZXZHMJPMSA-N. The full InChI is InChI=1S/C100H182O8/c1-81(35-23-37-83(3)45-29-53-91(11)65-69-103-77-100(80-106-76-98-61-21-18-22-62-98)108-72-68-94(14)56-32-48-86(6)40-26-42-88(8)50-34-58-96(16)74-102)43-27-51-89(9)63-64-90(10)52-28-44-82(2)36-24-38-85(5)47-31-55-93(13)67-71-107-99(79-105-75-97-59-19-17-20-60-97)78-104-70-66-92(12)54-30-46-84(4)39-25-41-87(7)49-33-57-95(15)73-101/h17-22,59-62,73-74,81-96,99-100H,23-58,63-72,75-80H2,1-16H3/t81-,82-,83+,84+,85+,86+,87-,88-,89-,90-,91+,92+,93+,94+,95-,96-,99-,100-/m0/s1.
What are the key properties of (2S,6S,10R,14R)-2,6,10,14-tetramethyl-16-[(2S)-2-[(3R,7R,11S,15S,18S,22S,26R,30R)-3,7,11,15,18,22,26,30-octamethyl-32-[(2S)-3-phenylmethoxy-2-[(3R,7R,11S,15S)-3,7,11,15-tetramethyl-16-oxohexadecoxy]propoxy]dotriacontoxy]-3-phenylmethoxypropoxy]hexadecanal?
(2S,6S,10R,14R)-2,6,10,14-tetramethyl-16-[(2S)-2-[(3R,7R,11S,15S,18S,22S,26R,30R)-3,7,11,15,18,22,26,30-octamethyl-32-[(2S)-3-phenylmethoxy-2-[(3R,7R,11S,15S)-3,7,11,15-tetramethyl-16-oxohexadecoxy]propoxy]dotriacontoxy]-3-phenylmethoxypropoxy]hexadecanal has a molecular weight of 1512.55 g/mol, XLogP of 29.18, 79 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,10R,14R)-2,6,10,14-tetramethyl-16-[(2S)-2-[(3R,7R,11S,15S,18S,22S,26R,30R)-3,7,11,15,18,22,26,30-octamethyl-32-[(2S)-3-phenylmethoxy-2-[(3R,7R,11S,15S)-3,7,11,15-tetramethyl-16-oxohexadecoxy]propoxy]dotriacontoxy]-3-phenylmethoxypropoxy]hexadecanal is sourced from PubChem (CID 10630358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).