(1R,8R,15S,22S)-1,8,15,22-tetramethyl-4,5,11,12,18-pentanaphthalen-1-ylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene

C76H54 — CID 134850307

IUPAC(1R,8R,15S,22S)-1,8,15,22-tetramethyl-4,5,11,12,18-pentanaphthalen-1-ylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene
SMILESC[C@]12c3cc(-c4cccc5ccccc45)c(-c4cccc5ccccc45)cc3[C@]3(C)c4cc(-c5cccc6ccccc56)ccc4[C@](C)(c4cc(-c5cccc6ccccc56)c(-c5cccc6ccccc56)cc41)[C@]23C
InChIInChI=1S/C76H54/c1-73-67-41-40-52(58-35-15-25-47-20-5-10-30-53(47)58)42-68(67)74(2)71-45-65(61-38-18-28-50-23-8-13-33-56(50)61)66(62-39-19-29-51-24-9-14-34-57(51)62)46-72(71)75(3,76(73,74)4)70-44-64(60-37-17-27-49-22-7-12-32-55(49)60)63(43-69(70)73)59-36-16-26-48-21-6-11-31-54(48)59/h5-46H,1-4H3/t73-,74+,75-,76+/m1/s1
InChIKeyUIEKRGFSOCXKMR-KSNDYIQISA-N
MW967.27 g/mol
LogP20.05
Rot. Bonds5

About (1R,8R,15S,22S)-1,8,15,22-tetramethyl-4,5,11,12,18-pentanaphthalen-1-ylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene

(1R,8R,15S,22S)-1,8,15,22-tetramethyl-4,5,11,12,18-pentanaphthalen-1-ylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene (PubChem CID 134850307) has the molecular formula C76H54 and a molecular weight of 967.27 g/mol. Its IUPAC name is (1R,8R,15S,22S)-1,8,15,22-tetramethyl-4,5,11,12,18-pentanaphthalen-1-ylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene.

Molecular Properties

Compound Name(1R,8R,15S,22S)-1,8,15,22-tetramethyl-4,5,11,12,18-pentanaphthalen-1-ylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene
PubChem CID134850307
Molecular FormulaC76H54
Molecular Weight967.27 g/mol
Exact Mass966.42
IUPAC Name(1R,8R,15S,22S)-1,8,15,22-tetramethyl-4,5,11,12,18-pentanaphthalen-1-ylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene
SMILESC[C@]12c3cc(-c4cccc5ccccc45)c(-c4cccc5ccccc45)cc3[C@]3(C)c4cc(-c5cccc6ccccc56)ccc4[C@](C)(c4cc(-c5cccc6ccccc56)c(-c5cccc6ccccc56)cc41)[C@]23C
InChIInChI=1S/C76H54/c1-73-67-41-40-52(58-35-15-25-47-20-5-10-30-53(47)58)42-68(67)74(2)71-45-65(61-38-18-28-50-23-8-13-33-56(50)61)66(62-39-19-29-51-24-9-14-34-57(51)62)46-72(71)75(3,76(73,74)4)70-44-64(60-37-17-27-49-22-7-12-32-55(49)60)63(43-69(70)73)59-36-16-26-48-21-6-11-31-54(48)59/h5-46H,1-4H3/t73-,74+,75-,76+/m1/s1
InChIKeyUIEKRGFSOCXKMR-KSNDYIQISA-N
XLogP20.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.27
LogP ≤ 520.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (1R,8R,15S,22S)-1,8,15,22-tetramethyl-4,5,11,12,18-pentanaphthalen-1-ylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,8R,15S,22S)-1,8,15,22-tetramethyl-4,5,11,12,18-pentanaphthalen-1-ylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene?
The IUPAC name of (1R,8R,15S,22S)-1,8,15,22-tetramethyl-4,5,11,12,18-pentanaphthalen-1-ylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene (CID 134850307) is (1R,8R,15S,22S)-1,8,15,22-tetramethyl-4,5,11,12,18-pentanaphthalen-1-ylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene.
What is the SMILES notation for (1R,8R,15S,22S)-1,8,15,22-tetramethyl-4,5,11,12,18-pentanaphthalen-1-ylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene?
The canonical SMILES for (1R,8R,15S,22S)-1,8,15,22-tetramethyl-4,5,11,12,18-pentanaphthalen-1-ylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene is C[C@]12c3cc(-c4cccc5ccccc45)c(-c4cccc5ccccc45)cc3[C@]3(C)c4cc(-c5cccc6ccccc56)ccc4[C@](C)(c4cc(-c5cccc6ccccc56)c(-c5cccc6ccccc56)cc41)[C@]23C.
What is the InChIKey of (1R,8R,15S,22S)-1,8,15,22-tetramethyl-4,5,11,12,18-pentanaphthalen-1-ylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene?
The InChIKey is UIEKRGFSOCXKMR-KSNDYIQISA-N. The full InChI is InChI=1S/C76H54/c1-73-67-41-40-52(58-35-15-25-47-20-5-10-30-53(47)58)42-68(67)74(2)71-45-65(61-38-18-28-50-23-8-13-33-56(50)61)66(62-39-19-29-51-24-9-14-34-57(51)62)46-72(71)75(3,76(73,74)4)70-44-64(60-37-17-27-49-22-7-12-32-55(49)60)63(43-69(70)73)59-36-16-26-48-21-6-11-31-54(48)59/h5-46H,1-4H3/t73-,74+,75-,76+/m1/s1.
What are the key properties of (1R,8R,15S,22S)-1,8,15,22-tetramethyl-4,5,11,12,18-pentanaphthalen-1-ylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene?
(1R,8R,15S,22S)-1,8,15,22-tetramethyl-4,5,11,12,18-pentanaphthalen-1-ylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene has a molecular weight of 967.27 g/mol, XLogP of 20.05, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,15S,22S)-1,8,15,22-tetramethyl-4,5,11,12,18-pentanaphthalen-1-ylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene is sourced from PubChem (CID 134850307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).