(21R,49S,50S,53R)-49-methyl-21,50,53-tripropylnonadecacyclo[24.9.5.519,21.311,37.214,22.225,39.16,10.135,38.05,36.015,20.030,40.451,52.023,50.031,43.041,45.042,47.044,54.046,48.049,53]octapentaconta-1(35),2,4,6(54),7,9,11(46),12,14(48),15(20),16,18,22,24,26,28,30(40),31,33,36,38(43),39(41),42(47),44,51(58),52(55),56-heptacosaene

C68H46 — CID 102292552

About (21R,49S,50S,53R)-49-methyl-21,50,53-tripropylnonadecacyclo[24.9.5.519,21.311,37.214,22.225,39.16,10.135,38.05,36.015,20.030,40.451,52.023,50.031,43.041,45.042,47.044,54.046,48.049,53]octapentaconta-1(35),2,4,6(54),7,9,11(46),12,14(48),15(20),16,18,22,24,26,28,30(40),31,33,36,38(43),39(41),42(47),44,51(58),52(55),56-heptacosaene

(21R,49S,50S,53R)-49-methyl-21,50,53-tripropylnonadecacyclo[24.9.5.519,21.311,37.214,22.225,39.16,10.135,38.05,36.015,20.030,40.451,52.023,50.031,43.041,45.042,47.044,54.046,48.049,53]octapentaconta-1(35),2,4,6(54),7,9,11(46),12,14(48),15(20),16,18,22,24,26,28,30(40),31,33,36,38(43),39(41),42(47),44,51(58),52(55),56-heptacosaene (PubChem CID 102292552) has the molecular formula C68H46 and a molecular weight of 863.12 g/mol. Its IUPAC name is (21R,49S,50S,53R)-49-methyl-21,50,53-tripropylnonadecacyclo[24.9.5.519,21.311,37.214,22.225,39.16,10.135,38.05,36.015,20.030,40.451,52.023,50.031,43.041,45.042,47.044,54.046,48.049,53]octapentaconta-1(35),2,4,6(54),7,9,11(46),12,14(48),15(20),16,18,22,24,26,28,30(40),31,33,36,38(43),39(41),42(47),44,51(58),52(55),56-heptacosaene.

Molecular Properties

• Compound Name: (21R,49S,50S,53R)-49-methyl-21,50,53-tripropylnonadecacyclo[24.9.5.519,21.311,37.214,22.225,39.16,10.135,38.05,36.015,20.030,40.451,52.023,50.031,43.041,45.042,47.044,54.046,48.049,53]octapentaconta-1(35),2,4,6(54),7,9,11(46),12,14(48),15(20),16,18,22,24,26,28,30(40),31,33,36,38(43),39(41),42(47),44,51(58),52(55),56-heptacosaene
• PubChem CID: 102292552
• Molecular Formula: C68H46
• Molecular Weight: 863.12 g/mol
• Exact Mass: 862.36
• IUPAC Name: (21R,49S,50S,53R)-49-methyl-21,50,53-tripropylnonadecacyclo[24.9.5.519,21.311,37.214,22.225,39.16,10.135,38.05,36.015,20.030,40.451,52.023,50.031,43.041,45.042,47.044,54.046,48.049,53]octapentaconta-1(35),2,4,6(54),7,9,11(46),12,14(48),15(20),16,18,22,24,26,28,30(40),31,33,36,38(43),39(41),42(47),44,51(58),52(55),56-heptacosaene
• SMILES: CCC[C@]12c3ccccc3[C@]3(CCC)c4cccc5c4[C@](CCC)(c4c1cc1c6cccc7c8cccc9c%10cccc%11c%12cccc%13c%14ccc-5c5c4c1c1c(c76)c(c98)c(c%10%11)c(c%12%13)c1c%145)[C@]23C
• InChI: InChI=1S/C68H46/c1-5-29-66-45-24-8-9-25-46(45)67(30-6-2)48-32-44-40-22-13-20-38-37-18-11-16-34-33-15-10-17-35-36-19-12-21-39-41-27-28-42-43-23-14-26-47(66)63(43)68(31-7-3,65(66,67)4)64(48)62-54(42)53(41)60-58(51(36)39)56(49(33)35)57(50(34)37)59(52(38)40)61(60)55(44)62/h8-28,32H,5-7,29-31H2,1-4H3/t65-,66+,67-,68+/m0/s1
• InChIKey: RSCVXJPWDQGKDJ-BLAWFEHBSA-N
• XLogP: 18.74
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.12
LogP ≤ 5	18.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (21R,49S,50S,53R)-49-methyl-21,50,53-tripropylnonadecacyclo[24.9.5.519,21.311,37.214,22.225,39.16,10.135,38.05,36.015,20.030,40.451,52.023,50.031,43.041,45.042,47.044,54.046,48.049,53]octapentaconta-1(35),2,4,6(54),7,9,11(46),12,14(48),15(20),16,18,22,24,26,28,30(40),31,33,36,38(43),39(41),42(47),44,51(58),52(55),56-heptacosaene?

The IUPAC name of (21R,49S,50S,53R)-49-methyl-21,50,53-tripropylnonadecacyclo[24.9.5.519,21.311,37.214,22.225,39.16,10.135,38.05,36.015,20.030,40.451,52.023,50.031,43.041,45.042,47.044,54.046,48.049,53]octapentaconta-1(35),2,4,6(54),7,9,11(46),12,14(48),15(20),16,18,22,24,26,28,30(40),31,33,36,38(43),39(41),42(47),44,51(58),52(55),56-heptacosaene (CID 102292552) is (21R,49S,50S,53R)-49-methyl-21,50,53-tripropylnonadecacyclo[24.9.5.519,21.311,37.214,22.225,39.16,10.135,38.05,36.015,20.030,40.451,52.023,50.031,43.041,45.042,47.044,54.046,48.049,53]octapentaconta-1(35),2,4,6(54),7,9,11(46),12,14(48),15(20),16,18,22,24,26,28,30(40),31,33,36,38(43),39(41),42(47),44,51(58),52(55),56-heptacosaene.

What is the SMILES notation for (21R,49S,50S,53R)-49-methyl-21,50,53-tripropylnonadecacyclo[24.9.5.519,21.311,37.214,22.225,39.16,10.135,38.05,36.015,20.030,40.451,52.023,50.031,43.041,45.042,47.044,54.046,48.049,53]octapentaconta-1(35),2,4,6(54),7,9,11(46),12,14(48),15(20),16,18,22,24,26,28,30(40),31,33,36,38(43),39(41),42(47),44,51(58),52(55),56-heptacosaene?

The canonical SMILES for (21R,49S,50S,53R)-49-methyl-21,50,53-tripropylnonadecacyclo[24.9.5.519,21.311,37.214,22.225,39.16,10.135,38.05,36.015,20.030,40.451,52.023,50.031,43.041,45.042,47.044,54.046,48.049,53]octapentaconta-1(35),2,4,6(54),7,9,11(46),12,14(48),15(20),16,18,22,24,26,28,30(40),31,33,36,38(43),39(41),42(47),44,51(58),52(55),56-heptacosaene is CCC[C@]12c3ccccc3[C@]3(CCC)c4cccc5c4[C@](CCC)(c4c1cc1c6cccc7c8cccc9c%10cccc%11c%12cccc%13c%14ccc-5c5c4c1c1c(c76)c(c98)c(c%10%11)c(c%12%13)c1c%145)[C@]23C.

What is the InChIKey of (21R,49S,50S,53R)-49-methyl-21,50,53-tripropylnonadecacyclo[24.9.5.519,21.311,37.214,22.225,39.16,10.135,38.05,36.015,20.030,40.451,52.023,50.031,43.041,45.042,47.044,54.046,48.049,53]octapentaconta-1(35),2,4,6(54),7,9,11(46),12,14(48),15(20),16,18,22,24,26,28,30(40),31,33,36,38(43),39(41),42(47),44,51(58),52(55),56-heptacosaene?

The InChIKey is RSCVXJPWDQGKDJ-BLAWFEHBSA-N. The full InChI is InChI=1S/C68H46/c1-5-29-66-45-24-8-9-25-46(45)67(30-6-2)48-32-44-40-22-13-20-38-37-18-11-16-34-33-15-10-17-35-36-19-12-21-39-41-27-28-42-43-23-14-26-47(66)63(43)68(31-7-3,65(66,67)4)64(48)62-54(42)53(41)60-58(51(36)39)56(49(33)35)57(50(34)37)59(52(38)40)61(60)55(44)62/h8-28,32H,5-7,29-31H2,1-4H3/t65-,66+,67-,68+/m0/s1.

What are the key properties of (21R,49S,50S,53R)-49-methyl-21,50,53-tripropylnonadecacyclo[24.9.5.519,21.311,37.214,22.225,39.16,10.135,38.05,36.015,20.030,40.451,52.023,50.031,43.041,45.042,47.044,54.046,48.049,53]octapentaconta-1(35),2,4,6(54),7,9,11(46),12,14(48),15(20),16,18,22,24,26,28,30(40),31,33,36,38(43),39(41),42(47),44,51(58),52(55),56-heptacosaene?

(21R,49S,50S,53R)-49-methyl-21,50,53-tripropylnonadecacyclo[24.9.5.519,21.311,37.214,22.225,39.16,10.135,38.05,36.015,20.030,40.451,52.023,50.031,43.041,45.042,47.044,54.046,48.049,53]octapentaconta-1(35),2,4,6(54),7,9,11(46),12,14(48),15(20),16,18,22,24,26,28,30(40),31,33,36,38(43),39(41),42(47),44,51(58),52(55),56-heptacosaene has a molecular weight of 863.12 g/mol, XLogP of 18.74, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (21R,49S,50S,53R)-49-methyl-21,50,53-tripropylnonadecacyclo[24.9.5.519,21.311,37.214,22.225,39.16,10.135,38.05,36.015,20.030,40.451,52.023,50.031,43.041,45.042,47.044,54.046,48.049,53]octapentaconta-1(35),2,4,6(54),7,9,11(46),12,14(48),15(20),16,18,22,24,26,28,30(40),31,33,36,38(43),39(41),42(47),44,51(58),52(55),56-heptacosaene is sourced from PubChem (CID 102292552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).