(2S,6S,10R,14R)-2,6,10,14-tetramethyl-16-[(2S)-1-[(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-phenylmethoxypropan-2-yl]oxyhexadecanal

C100H182O8 — CID 10844154

IUPAC(2S,6S,10R,14R)-2,6,10,14-tetramethyl-16-[(2S)-1-[(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-phenylmethoxypropan-2-yl]oxyhexadecanal
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)CCOC[C@@H](COCc1ccccc1)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)C=O)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)65-69-103-77-99(79-105-75-97-59-19-17-20-60-97)107-71-67-93(13)55-31-47-85(5)39-25-41-87(7)49-33-57-95(15)73-101)43-27-51-89(9)63-64-90(10)52-28-44-82(2)36-24-38-84(4)46-30-54-92(12)66-70-104-78-100(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/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
InChIKeyNZXZOKLHRUXLEJ-ZXZHMJPMSA-N
MW1512.55 g/mol
LogP29.18
Rot. Bonds79

About (2S,6S,10R,14R)-2,6,10,14-tetramethyl-16-[(2S)-1-[(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-phenylmethoxypropan-2-yl]oxyhexadecanal

(2S,6S,10R,14R)-2,6,10,14-tetramethyl-16-[(2S)-1-[(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-phenylmethoxypropan-2-yl]oxyhexadecanal (PubChem CID 10844154) 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)-1-[(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-phenylmethoxypropan-2-yl]oxyhexadecanal.

Molecular Properties

Compound Name(2S,6S,10R,14R)-2,6,10,14-tetramethyl-16-[(2S)-1-[(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-phenylmethoxypropan-2-yl]oxyhexadecanal
PubChem CID10844154
Molecular FormulaC100H182O8
Molecular Weight1512.55 g/mol
Exact Mass1511.38
IUPAC Name(2S,6S,10R,14R)-2,6,10,14-tetramethyl-16-[(2S)-1-[(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-phenylmethoxypropan-2-yl]oxyhexadecanal
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)CCOC[C@@H](COCc1ccccc1)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)C=O)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)65-69-103-77-99(79-105-75-97-59-19-17-20-60-97)107-71-67-93(13)55-31-47-85(5)39-25-41-87(7)49-33-57-95(15)73-101)43-27-51-89(9)63-64-90(10)52-28-44-82(2)36-24-38-84(4)46-30-54-92(12)66-70-104-78-100(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/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
InChIKeyNZXZOKLHRUXLEJ-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)-1-[(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-phenylmethoxypropan-2-yl]oxyhexadecanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6S,10R,14R)-2,6,10,14-tetramethyl-16-[(2S)-1-[(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-phenylmethoxypropan-2-yl]oxyhexadecanal?
The IUPAC name of (2S,6S,10R,14R)-2,6,10,14-tetramethyl-16-[(2S)-1-[(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-phenylmethoxypropan-2-yl]oxyhexadecanal (CID 10844154) is (2S,6S,10R,14R)-2,6,10,14-tetramethyl-16-[(2S)-1-[(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-phenylmethoxypropan-2-yl]oxyhexadecanal.
What is the SMILES notation for (2S,6S,10R,14R)-2,6,10,14-tetramethyl-16-[(2S)-1-[(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-phenylmethoxypropan-2-yl]oxyhexadecanal?
The canonical SMILES for (2S,6S,10R,14R)-2,6,10,14-tetramethyl-16-[(2S)-1-[(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-phenylmethoxypropan-2-yl]oxyhexadecanal 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)CCOC[C@@H](COCc1ccccc1)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)C=O)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)-1-[(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-phenylmethoxypropan-2-yl]oxyhexadecanal?
The InChIKey is NZXZOKLHRUXLEJ-ZXZHMJPMSA-N. The full InChI is InChI=1S/C100H182O8/c1-81(35-23-37-83(3)45-29-53-91(11)65-69-103-77-99(79-105-75-97-59-19-17-20-60-97)107-71-67-93(13)55-31-47-85(5)39-25-41-87(7)49-33-57-95(15)73-101)43-27-51-89(9)63-64-90(10)52-28-44-82(2)36-24-38-84(4)46-30-54-92(12)66-70-104-78-100(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/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)-1-[(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-phenylmethoxypropan-2-yl]oxyhexadecanal?
(2S,6S,10R,14R)-2,6,10,14-tetramethyl-16-[(2S)-1-[(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-phenylmethoxypropan-2-yl]oxyhexadecanal 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)-1-[(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-phenylmethoxypropan-2-yl]oxyhexadecanal is sourced from PubChem (CID 10844154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).