(3R,4S,8R,12R)-4-[(2S,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-[(2S,6R,10R)-2-[(2R,5R)-5-[(2R,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]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-4,8,12,16-tetramethyl-1-[(2R,3S)-3-methyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]oxiran-2-yl]heptadecan-3-ol

C120H236O7 — CID 163053527

IUPAC(3R,4S,8R,12R)-4-[(2S,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-[(2S,6R,10R)-2-[(2R,5R)-5-[(2R,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]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-4,8,12,16-tetramethyl-1-[(2R,3S)-3-methyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]oxiran-2-yl]heptadecan-3-ol
SMILESCC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@](C)(O)[C@H]1CC[C@H]([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]([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](O)CC[C@H]3O[C@@]3(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2)O1
InChIInChI=1S/C120H236O7/c1-91(2)49-31-55-97(13)61-37-67-103(19)73-43-85-115(25,122)110-81-82-111(123-110)119(29,89-47-77-107(23)71-41-65-101(17)59-35-53-95(9)10)127-120(30,90-48-78-108(24)72-42-66-102(18)60-36-54-96(11)12)113-84-83-112(124-113)118(28,88-46-76-106(22)70-40-64-100(16)58-34-52-94(7)8)126-116(26,86-44-74-104(20)68-38-62-98(14)56-32-50-92(3)4)109(121)79-80-114-117(27,125-114)87-45-75-105(21)69-39-63-99(15)57-33-51-93(5)6/h91-114,121-122H,31-90H2,1-30H3/t97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116+,117+,118+,119+,120+/m1/s1
InChIKeyICSSFSVOQUVGQA-XPGASESLSA-N
MW1791.20 g/mol
LogP37.83
Rot. Bonds84

About (3R,4S,8R,12R)-4-[(2S,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-[(2S,6R,10R)-2-[(2R,5R)-5-[(2R,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]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-4,8,12,16-tetramethyl-1-[(2R,3S)-3-methyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]oxiran-2-yl]heptadecan-3-ol

(3R,4S,8R,12R)-4-[(2S,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-[(2S,6R,10R)-2-[(2R,5R)-5-[(2R,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]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-4,8,12,16-tetramethyl-1-[(2R,3S)-3-methyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]oxiran-2-yl]heptadecan-3-ol (PubChem CID 163053527) has the molecular formula C120H236O7 and a molecular weight of 1791.20 g/mol. Its IUPAC name is (3R,4S,8R,12R)-4-[(2S,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-[(2S,6R,10R)-2-[(2R,5R)-5-[(2R,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]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-4,8,12,16-tetramethyl-1-[(2R,3S)-3-methyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]oxiran-2-yl]heptadecan-3-ol.

Molecular Properties

Compound Name(3R,4S,8R,12R)-4-[(2S,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-[(2S,6R,10R)-2-[(2R,5R)-5-[(2R,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]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-4,8,12,16-tetramethyl-1-[(2R,3S)-3-methyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]oxiran-2-yl]heptadecan-3-ol
PubChem CID163053527
Molecular FormulaC120H236O7
Molecular Weight1791.20 g/mol
Exact Mass1789.81
IUPAC Name(3R,4S,8R,12R)-4-[(2S,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-[(2S,6R,10R)-2-[(2R,5R)-5-[(2R,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]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-4,8,12,16-tetramethyl-1-[(2R,3S)-3-methyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]oxiran-2-yl]heptadecan-3-ol
SMILESCC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@](C)(O)[C@H]1CC[C@H]([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]([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](O)CC[C@H]3O[C@@]3(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2)O1
InChIInChI=1S/C120H236O7/c1-91(2)49-31-55-97(13)61-37-67-103(19)73-43-85-115(25,122)110-81-82-111(123-110)119(29,89-47-77-107(23)71-41-65-101(17)59-35-53-95(9)10)127-120(30,90-48-78-108(24)72-42-66-102(18)60-36-54-96(11)12)113-84-83-112(124-113)118(28,88-46-76-106(22)70-40-64-100(16)58-34-52-94(7)8)126-116(26,86-44-74-104(20)68-38-62-98(14)56-32-50-92(3)4)109(121)79-80-114-117(27,125-114)87-45-75-105(21)69-39-63-99(15)57-33-51-93(5)6/h91-114,121-122H,31-90H2,1-30H3/t97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116+,117+,118+,119+,120+/m1/s1
InChIKeyICSSFSVOQUVGQA-XPGASESLSA-N
XLogP37.83
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds84
Heavy Atoms127
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001791.20
LogP ≤ 537.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3R,4S,8R,12R)-4-[(2S,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-[(2S,6R,10R)-2-[(2R,5R)-5-[(2R,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]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-4,8,12,16-tetramethyl-1-[(2R,3S)-3-methyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]oxiran-2-yl]heptadecan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,8R,12R)-4-[(2S,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-[(2S,6R,10R)-2-[(2R,5R)-5-[(2R,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]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-4,8,12,16-tetramethyl-1-[(2R,3S)-3-methyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]oxiran-2-yl]heptadecan-3-ol?
The IUPAC name of (3R,4S,8R,12R)-4-[(2S,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-[(2S,6R,10R)-2-[(2R,5R)-5-[(2R,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]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-4,8,12,16-tetramethyl-1-[(2R,3S)-3-methyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]oxiran-2-yl]heptadecan-3-ol (CID 163053527) is (3R,4S,8R,12R)-4-[(2S,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-[(2S,6R,10R)-2-[(2R,5R)-5-[(2R,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]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-4,8,12,16-tetramethyl-1-[(2R,3S)-3-methyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]oxiran-2-yl]heptadecan-3-ol.
What is the SMILES notation for (3R,4S,8R,12R)-4-[(2S,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-[(2S,6R,10R)-2-[(2R,5R)-5-[(2R,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]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-4,8,12,16-tetramethyl-1-[(2R,3S)-3-methyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]oxiran-2-yl]heptadecan-3-ol?
The canonical SMILES for (3R,4S,8R,12R)-4-[(2S,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-[(2S,6R,10R)-2-[(2R,5R)-5-[(2R,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]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-4,8,12,16-tetramethyl-1-[(2R,3S)-3-methyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]oxiran-2-yl]heptadecan-3-ol is CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@](C)(O)[C@H]1CC[C@H]([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]([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](O)CC[C@H]3O[C@@]3(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2)O1.
What is the InChIKey of (3R,4S,8R,12R)-4-[(2S,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-[(2S,6R,10R)-2-[(2R,5R)-5-[(2R,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]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-4,8,12,16-tetramethyl-1-[(2R,3S)-3-methyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]oxiran-2-yl]heptadecan-3-ol?
The InChIKey is ICSSFSVOQUVGQA-XPGASESLSA-N. The full InChI is InChI=1S/C120H236O7/c1-91(2)49-31-55-97(13)61-37-67-103(19)73-43-85-115(25,122)110-81-82-111(123-110)119(29,89-47-77-107(23)71-41-65-101(17)59-35-53-95(9)10)127-120(30,90-48-78-108(24)72-42-66-102(18)60-36-54-96(11)12)113-84-83-112(124-113)118(28,88-46-76-106(22)70-40-64-100(16)58-34-52-94(7)8)126-116(26,86-44-74-104(20)68-38-62-98(14)56-32-50-92(3)4)109(121)79-80-114-117(27,125-114)87-45-75-105(21)69-39-63-99(15)57-33-51-93(5)6/h91-114,121-122H,31-90H2,1-30H3/t97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116+,117+,118+,119+,120+/m1/s1.
What are the key properties of (3R,4S,8R,12R)-4-[(2S,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-[(2S,6R,10R)-2-[(2R,5R)-5-[(2R,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]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-4,8,12,16-tetramethyl-1-[(2R,3S)-3-methyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]oxiran-2-yl]heptadecan-3-ol?
(3R,4S,8R,12R)-4-[(2S,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-[(2S,6R,10R)-2-[(2R,5R)-5-[(2R,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]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-4,8,12,16-tetramethyl-1-[(2R,3S)-3-methyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]oxiran-2-yl]heptadecan-3-ol has a molecular weight of 1791.20 g/mol, XLogP of 37.83, 84 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,8R,12R)-4-[(2S,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-[(2S,6R,10R)-2-[(2R,5R)-5-[(2R,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]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-4,8,12,16-tetramethyl-1-[(2R,3S)-3-methyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]oxiran-2-yl]heptadecan-3-ol is sourced from PubChem (CID 163053527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).