(2S,3R,6S)-6-[(2R,6R,10R)-2-[(2R,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxan-3-ol

C80H158O5 — CID 162832727

About (2S,3R,6S)-6-[(2R,6R,10R)-2-[(2R,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxan-3-ol

(2S,3R,6S)-6-[(2R,6R,10R)-2-[(2R,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxan-3-ol (PubChem CID 162832727) has the molecular formula C80H158O5 and a molecular weight of 1200.10 g/mol. Its IUPAC name is (2S,3R,6S)-6-[(2R,6R,10R)-2-[(2R,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxan-3-ol.

Molecular Properties

• Compound Name: (2S,3R,6S)-6-[(2R,6R,10R)-2-[(2R,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxan-3-ol
• PubChem CID: 162832727
• Molecular Formula: C80H158O5
• Molecular Weight: 1200.10 g/mol
• Exact Mass: 1199.21
• IUPAC Name: (2S,3R,6S)-6-[(2R,6R,10R)-2-[(2R,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxan-3-ol
• SMILES: C[C@@H](CCC[C@@H](C)CCC[C@]1([C@@H](CC[C@H](O1)[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]2CC[C@@H](O2)[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O)O)C)CCCC(C)C
• InChI: InChI=1S/C80H158O5/c1-61(2)33-21-37-65(9)41-25-45-69(13)49-29-57-77(17,82)74-55-56-75(83-74)79(19,59-31-51-71(15)47-27-43-67(11)39-23-35-63(5)6)85-80(20,60-32-52-72(16)48-28-44-68(12)40-24-36-64(7)8)76-54-53-73(81)78(18,84-76)58-30-50-70(14)46-26-42-66(10)38-22-34-62(3)4/h61-76,81-82H,21-60H2,1-20H3/t65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79-,80-/m1/s1
• InChIKey: YDIKFVRVEKXATB-WQEGBCHVSA-N
• XLogP: 30.40
• TPSA: 68.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 53
• Heavy Atoms: 85
• Complexity: 1590

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1200.10
LogP ≤ 5	30.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6S)-6-[(2R,6R,10R)-2-[(2R,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxan-3-ol?

The IUPAC name of (2S,3R,6S)-6-[(2R,6R,10R)-2-[(2R,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxan-3-ol (CID 162832727) is (2S,3R,6S)-6-[(2R,6R,10R)-2-[(2R,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxan-3-ol.

What is the SMILES notation for (2S,3R,6S)-6-[(2R,6R,10R)-2-[(2R,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxan-3-ol?

The canonical SMILES for (2S,3R,6S)-6-[(2R,6R,10R)-2-[(2R,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxan-3-ol is C[C@@H](CCC[C@@H](C)CCC[C@]1([C@@H](CC[C@H](O1)[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]2CC[C@@H](O2)[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O)O)C)CCCC(C)C.

What is the InChIKey of (2S,3R,6S)-6-[(2R,6R,10R)-2-[(2R,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxan-3-ol?

The InChIKey is YDIKFVRVEKXATB-WQEGBCHVSA-N. The full InChI is InChI=1S/C80H158O5/c1-61(2)33-21-37-65(9)41-25-45-69(13)49-29-57-77(17,82)74-55-56-75(83-74)79(19,59-31-51-71(15)47-27-43-67(11)39-23-35-63(5)6)85-80(20,60-32-52-72(16)48-28-44-68(12)40-24-36-64(7)8)76-54-53-73(81)78(18,84-76)58-30-50-70(14)46-26-42-66(10)38-22-34-62(3)4/h61-76,81-82H,21-60H2,1-20H3/t65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79-,80-/m1/s1.

What are the key properties of (2S,3R,6S)-6-[(2R,6R,10R)-2-[(2R,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxan-3-ol?

(2S,3R,6S)-6-[(2R,6R,10R)-2-[(2R,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxan-3-ol has a molecular weight of 1200.10 g/mol, XLogP of 30.40, 53 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,6S)-6-[(2R,6R,10R)-2-[(2R,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxan-3-ol is sourced from PubChem (CID 162832727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).