(1R,8S,15R,22S)-22-methyl-1,8,15-tripropyl-4-(2,3,4,5-tetraphenylphenyl)hexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,16,18,20-nonaene

C62H56 — CID 102292549

IUPAC(1R,8S,15R,22S)-22-methyl-1,8,15-tripropyl-4-(2,3,4,5-tetraphenylphenyl)hexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,16,18,20-nonaene
SMILESCCC[C@@]12c3ccccc3[C@@]3(CCC)c4ccc(-c5cc(-c6ccccc6)c(-c6ccccc6)c(-c6ccccc6)c5-c5ccccc5)cc4[C@@](CCC)(c4ccccc41)[C@@]23C
InChIInChI=1S/C62H56/c1-5-38-60-50-32-20-21-33-51(50)61(39-6-2)54-37-36-47(41-55(54)62(40-7-3,59(60,61)4)53-35-23-22-34-52(53)60)49-42-48(43-24-12-8-13-25-43)56(44-26-14-9-15-27-44)58(46-30-18-11-19-31-46)57(49)45-28-16-10-17-29-45/h8-37,41-42H,5-7,38-40H2,1-4H3/t59-,60+,61-,62+/m0/s1
InChIKeyZVFNBYLZLUVRBS-FQMQUDOMSA-N
MW801.13 g/mol
LogP16.63
Rot. Bonds11

About (1R,8S,15R,22S)-22-methyl-1,8,15-tripropyl-4-(2,3,4,5-tetraphenylphenyl)hexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,16,18,20-nonaene

(1R,8S,15R,22S)-22-methyl-1,8,15-tripropyl-4-(2,3,4,5-tetraphenylphenyl)hexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,16,18,20-nonaene (PubChem CID 102292549) has the molecular formula C62H56 and a molecular weight of 801.13 g/mol. Its IUPAC name is (1R,8S,15R,22S)-22-methyl-1,8,15-tripropyl-4-(2,3,4,5-tetraphenylphenyl)hexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,16,18,20-nonaene.

Molecular Properties

Compound Name(1R,8S,15R,22S)-22-methyl-1,8,15-tripropyl-4-(2,3,4,5-tetraphenylphenyl)hexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,16,18,20-nonaene
PubChem CID102292549
Molecular FormulaC62H56
Molecular Weight801.13 g/mol
Exact Mass800.44
IUPAC Name(1R,8S,15R,22S)-22-methyl-1,8,15-tripropyl-4-(2,3,4,5-tetraphenylphenyl)hexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,16,18,20-nonaene
SMILESCCC[C@@]12c3ccccc3[C@@]3(CCC)c4ccc(-c5cc(-c6ccccc6)c(-c6ccccc6)c(-c6ccccc6)c5-c5ccccc5)cc4[C@@](CCC)(c4ccccc41)[C@@]23C
InChIInChI=1S/C62H56/c1-5-38-60-50-32-20-21-33-51(50)61(39-6-2)54-37-36-47(41-55(54)62(40-7-3,59(60,61)4)53-35-23-22-34-52(53)60)49-42-48(43-24-12-8-13-25-43)56(44-26-14-9-15-27-44)58(46-30-18-11-19-31-46)57(49)45-28-16-10-17-29-45/h8-37,41-42H,5-7,38-40H2,1-4H3/t59-,60+,61-,62+/m0/s1
InChIKeyZVFNBYLZLUVRBS-FQMQUDOMSA-N
XLogP16.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.13
LogP ≤ 516.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (1R,8S,15R,22S)-22-methyl-1,8,15-tripropyl-4-(2,3,4,5-tetraphenylphenyl)hexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,16,18,20-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8S,15R,22S)-22-methyl-1,8,15-tripropyl-4-(2,3,4,5-tetraphenylphenyl)hexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,16,18,20-nonaene?
The IUPAC name of (1R,8S,15R,22S)-22-methyl-1,8,15-tripropyl-4-(2,3,4,5-tetraphenylphenyl)hexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,16,18,20-nonaene (CID 102292549) is (1R,8S,15R,22S)-22-methyl-1,8,15-tripropyl-4-(2,3,4,5-tetraphenylphenyl)hexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,16,18,20-nonaene.
What is the SMILES notation for (1R,8S,15R,22S)-22-methyl-1,8,15-tripropyl-4-(2,3,4,5-tetraphenylphenyl)hexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,16,18,20-nonaene?
The canonical SMILES for (1R,8S,15R,22S)-22-methyl-1,8,15-tripropyl-4-(2,3,4,5-tetraphenylphenyl)hexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,16,18,20-nonaene is CCC[C@@]12c3ccccc3[C@@]3(CCC)c4ccc(-c5cc(-c6ccccc6)c(-c6ccccc6)c(-c6ccccc6)c5-c5ccccc5)cc4[C@@](CCC)(c4ccccc41)[C@@]23C.
What is the InChIKey of (1R,8S,15R,22S)-22-methyl-1,8,15-tripropyl-4-(2,3,4,5-tetraphenylphenyl)hexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,16,18,20-nonaene?
The InChIKey is ZVFNBYLZLUVRBS-FQMQUDOMSA-N. The full InChI is InChI=1S/C62H56/c1-5-38-60-50-32-20-21-33-51(50)61(39-6-2)54-37-36-47(41-55(54)62(40-7-3,59(60,61)4)53-35-23-22-34-52(53)60)49-42-48(43-24-12-8-13-25-43)56(44-26-14-9-15-27-44)58(46-30-18-11-19-31-46)57(49)45-28-16-10-17-29-45/h8-37,41-42H,5-7,38-40H2,1-4H3/t59-,60+,61-,62+/m0/s1.
What are the key properties of (1R,8S,15R,22S)-22-methyl-1,8,15-tripropyl-4-(2,3,4,5-tetraphenylphenyl)hexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,16,18,20-nonaene?
(1R,8S,15R,22S)-22-methyl-1,8,15-tripropyl-4-(2,3,4,5-tetraphenylphenyl)hexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,16,18,20-nonaene has a molecular weight of 801.13 g/mol, XLogP of 16.63, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,15R,22S)-22-methyl-1,8,15-tripropyl-4-(2,3,4,5-tetraphenylphenyl)hexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,16,18,20-nonaene is sourced from PubChem (CID 102292549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).