[(5R)-2-[(5R)-5-acetyloxy-2,5,9,13,17-pentamethyloctadeca-8,12,16-trien-2-yl]sulfanyl-2,5,9,13,17-pentamethyloctadeca-8,12,16-trien-5-yl] acetate

C50H86O4S — CID 139661161

IUPAC[(5R)-2-[(5R)-5-acetyloxy-2,5,9,13,17-pentamethyloctadeca-8,12,16-trien-2-yl]sulfanyl-2,5,9,13,17-pentamethyloctadeca-8,12,16-trien-5-yl] acetate
SMILESCC(=O)O[C@](C)(CCC=C(C)CCC=C(C)CCC=C(C)C)CCC(C)(C)SC(C)(C)CC[C@@](C)(CCC=C(C)CCC=C(C)CCC=C(C)C)OC(C)=O
InChIInChI=1S/C50H86O4S/c1-39(2)23-17-25-41(5)27-19-29-43(7)31-21-33-49(15,53-45(9)51)37-35-47(11,12)55-48(13,14)36-38-50(16,54-46(10)52)34-22-32-44(8)30-20-28-42(6)26-18-24-40(3)4/h23-24,27-28,31-32H,17-22,25-26,29-30,33-38H2,1-16H3/t49-,50-/m1/s1
InChIKeyNPGQVBKFSPGDSW-CDKYPKJRSA-N
MW783.30 g/mol
LogP15.88
Rot. Bonds28

About [(5R)-2-[(5R)-5-acetyloxy-2,5,9,13,17-pentamethyloctadeca-8,12,16-trien-2-yl]sulfanyl-2,5,9,13,17-pentamethyloctadeca-8,12,16-trien-5-yl] acetate

[(5R)-2-[(5R)-5-acetyloxy-2,5,9,13,17-pentamethyloctadeca-8,12,16-trien-2-yl]sulfanyl-2,5,9,13,17-pentamethyloctadeca-8,12,16-trien-5-yl] acetate (PubChem CID 139661161) has the molecular formula C50H86O4S and a molecular weight of 783.30 g/mol. Its IUPAC name is [(5R)-2-[(5R)-5-acetyloxy-2,5,9,13,17-pentamethyloctadeca-8,12,16-trien-2-yl]sulfanyl-2,5,9,13,17-pentamethyloctadeca-8,12,16-trien-5-yl] acetate.

Molecular Properties

Compound Name[(5R)-2-[(5R)-5-acetyloxy-2,5,9,13,17-pentamethyloctadeca-8,12,16-trien-2-yl]sulfanyl-2,5,9,13,17-pentamethyloctadeca-8,12,16-trien-5-yl] acetate
PubChem CID139661161
Molecular FormulaC50H86O4S
Molecular Weight783.30 g/mol
Exact Mass782.62
IUPAC Name[(5R)-2-[(5R)-5-acetyloxy-2,5,9,13,17-pentamethyloctadeca-8,12,16-trien-2-yl]sulfanyl-2,5,9,13,17-pentamethyloctadeca-8,12,16-trien-5-yl] acetate
SMILESCC(=O)O[C@](C)(CCC=C(C)CCC=C(C)CCC=C(C)C)CCC(C)(C)SC(C)(C)CC[C@@](C)(CCC=C(C)CCC=C(C)CCC=C(C)C)OC(C)=O
InChIInChI=1S/C50H86O4S/c1-39(2)23-17-25-41(5)27-19-29-43(7)31-21-33-49(15,53-45(9)51)37-35-47(11,12)55-48(13,14)36-38-50(16,54-46(10)52)34-22-32-44(8)30-20-28-42(6)26-18-24-40(3)4/h23-24,27-28,31-32H,17-22,25-26,29-30,33-38H2,1-16H3/t49-,50-/m1/s1
InChIKeyNPGQVBKFSPGDSW-CDKYPKJRSA-N
XLogP15.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.30
LogP ≤ 515.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(5R)-2-[(5R)-5-acetyloxy-2,5,9,13,17-pentamethyloctadeca-8,12,16-trien-2-yl]sulfanyl-2,5,9,13,17-pentamethyloctadeca-8,12,16-trien-5-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[(6E,10E)-3,7,11,15-tetramethyl-1-propan-2-ylsulfanylhexadeca-6,10,14-trien-3-yl] acetate
CID 14153374
[(3R,6E,10E)-3,7,11,15-tetramethyl-1-propan-2-ylsulfanylhexadeca-6,10,14-trien-3-yl] acetate
CID 14153375
[(3S,6E,10E)-3,7,11,15-tetramethyl-1-propan-2-ylsulfanylhexadeca-6,10,14-trien-3-yl] acetate
CID 58630883
(3,7,11,15-Tetramethyl-1-propan-2-ylsulfanylhexadeca-6,10,14-trien-3-yl) acetate
CID 72727602
[(3R)-3,7,11,15-tetramethyl-1-propan-2-ylsulfanylhexadeca-6,10,14-trien-3-yl] acetate
CID 91206466
[2-(5-Acetyloxy-2,5,9-trimethyldec-8-en-2-yl)sulfanyl-2,5,9-trimethyldec-8-en-5-yl] acetate
CID 139744552

Frequently Asked Questions

What is the IUPAC name of [(5R)-2-[(5R)-5-acetyloxy-2,5,9,13,17-pentamethyloctadeca-8,12,16-trien-2-yl]sulfanyl-2,5,9,13,17-pentamethyloctadeca-8,12,16-trien-5-yl] acetate?
The IUPAC name of [(5R)-2-[(5R)-5-acetyloxy-2,5,9,13,17-pentamethyloctadeca-8,12,16-trien-2-yl]sulfanyl-2,5,9,13,17-pentamethyloctadeca-8,12,16-trien-5-yl] acetate (CID 139661161) is [(5R)-2-[(5R)-5-acetyloxy-2,5,9,13,17-pentamethyloctadeca-8,12,16-trien-2-yl]sulfanyl-2,5,9,13,17-pentamethyloctadeca-8,12,16-trien-5-yl] acetate.
What is the SMILES notation for [(5R)-2-[(5R)-5-acetyloxy-2,5,9,13,17-pentamethyloctadeca-8,12,16-trien-2-yl]sulfanyl-2,5,9,13,17-pentamethyloctadeca-8,12,16-trien-5-yl] acetate?
The canonical SMILES for [(5R)-2-[(5R)-5-acetyloxy-2,5,9,13,17-pentamethyloctadeca-8,12,16-trien-2-yl]sulfanyl-2,5,9,13,17-pentamethyloctadeca-8,12,16-trien-5-yl] acetate is CC(=O)O[C@](C)(CCC=C(C)CCC=C(C)CCC=C(C)C)CCC(C)(C)SC(C)(C)CC[C@@](C)(CCC=C(C)CCC=C(C)CCC=C(C)C)OC(C)=O.
What is the InChIKey of [(5R)-2-[(5R)-5-acetyloxy-2,5,9,13,17-pentamethyloctadeca-8,12,16-trien-2-yl]sulfanyl-2,5,9,13,17-pentamethyloctadeca-8,12,16-trien-5-yl] acetate?
The InChIKey is NPGQVBKFSPGDSW-CDKYPKJRSA-N. The full InChI is InChI=1S/C50H86O4S/c1-39(2)23-17-25-41(5)27-19-29-43(7)31-21-33-49(15,53-45(9)51)37-35-47(11,12)55-48(13,14)36-38-50(16,54-46(10)52)34-22-32-44(8)30-20-28-42(6)26-18-24-40(3)4/h23-24,27-28,31-32H,17-22,25-26,29-30,33-38H2,1-16H3/t49-,50-/m1/s1.
What are the key properties of [(5R)-2-[(5R)-5-acetyloxy-2,5,9,13,17-pentamethyloctadeca-8,12,16-trien-2-yl]sulfanyl-2,5,9,13,17-pentamethyloctadeca-8,12,16-trien-5-yl] acetate?
[(5R)-2-[(5R)-5-acetyloxy-2,5,9,13,17-pentamethyloctadeca-8,12,16-trien-2-yl]sulfanyl-2,5,9,13,17-pentamethyloctadeca-8,12,16-trien-5-yl] acetate has a molecular weight of 783.30 g/mol, XLogP of 15.88, 28 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-2-[(5R)-5-acetyloxy-2,5,9,13,17-pentamethyloctadeca-8,12,16-trien-2-yl]sulfanyl-2,5,9,13,17-pentamethyloctadeca-8,12,16-trien-5-yl] acetate is sourced from PubChem (CID 139661161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).