(1R,9S,23R,31S)-1,9,16,23,31,38,45,46-octamethyltridecacyclo[29.13.1.19,16.02,30.04,28.06,26.08,24.010,15.017,22.032,37.038,45.039,44.023,46]hexatetraconta-2(30),3,5,7,10,12,14,17,19,21,24,26,28,32,34,36,39,41,43-nonadecaene

C54H46 — CID 57337256

IUPAC(1R,9S,23R,31S)-1,9,16,23,31,38,45,46-octamethyltridecacyclo[29.13.1.19,16.02,30.04,28.06,26.08,24.010,15.017,22.032,37.038,45.039,44.023,46]hexatetraconta-2(30),3,5,7,10,12,14,17,19,21,24,26,28,32,34,36,39,41,43-nonadecaene
SMILESCC12c3ccccc3[C@@]3(C)c4cc5cc6cc7c(cc6cc5cc4[C@@](C)(c4ccccc41)C23C)[C@]1(C)c2ccccc2C2(C)c3ccccc3[C@@]7(C)C21C
InChIInChI=1S/C54H46/c1-47-35-17-9-13-21-39(35)49(3)43-27-31-25-33-29-45-46(30-34(33)26-32(31)28-44(43)50(4,53(47,49)7)40-22-14-10-18-36(40)47)52(6)42-24-16-12-20-38(42)48(2)37-19-11-15-23-41(37)51(45,5)54(48,52)8/h9-30H,1-8H3/t47?,48?,49-,50+,51+,52-,53?,54?
InChIKeyWHTSTEUMYQJHPD-FAFXBADSSA-N
MW694.96 g/mol
LogP12.52
Rot. Bonds

About (1R,9S,23R,31S)-1,9,16,23,31,38,45,46-octamethyltridecacyclo[29.13.1.19,16.02,30.04,28.06,26.08,24.010,15.017,22.032,37.038,45.039,44.023,46]hexatetraconta-2(30),3,5,7,10,12,14,17,19,21,24,26,28,32,34,36,39,41,43-nonadecaene

(1R,9S,23R,31S)-1,9,16,23,31,38,45,46-octamethyltridecacyclo[29.13.1.19,16.02,30.04,28.06,26.08,24.010,15.017,22.032,37.038,45.039,44.023,46]hexatetraconta-2(30),3,5,7,10,12,14,17,19,21,24,26,28,32,34,36,39,41,43-nonadecaene (PubChem CID 57337256) has the molecular formula C54H46 and a molecular weight of 694.96 g/mol. Its IUPAC name is (1R,9S,23R,31S)-1,9,16,23,31,38,45,46-octamethyltridecacyclo[29.13.1.19,16.02,30.04,28.06,26.08,24.010,15.017,22.032,37.038,45.039,44.023,46]hexatetraconta-2(30),3,5,7,10,12,14,17,19,21,24,26,28,32,34,36,39,41,43-nonadecaene.

Molecular Properties

Compound Name(1R,9S,23R,31S)-1,9,16,23,31,38,45,46-octamethyltridecacyclo[29.13.1.19,16.02,30.04,28.06,26.08,24.010,15.017,22.032,37.038,45.039,44.023,46]hexatetraconta-2(30),3,5,7,10,12,14,17,19,21,24,26,28,32,34,36,39,41,43-nonadecaene
PubChem CID57337256
Molecular FormulaC54H46
Molecular Weight694.96 g/mol
Exact Mass694.36
IUPAC Name(1R,9S,23R,31S)-1,9,16,23,31,38,45,46-octamethyltridecacyclo[29.13.1.19,16.02,30.04,28.06,26.08,24.010,15.017,22.032,37.038,45.039,44.023,46]hexatetraconta-2(30),3,5,7,10,12,14,17,19,21,24,26,28,32,34,36,39,41,43-nonadecaene
SMILESCC12c3ccccc3[C@@]3(C)c4cc5cc6cc7c(cc6cc5cc4[C@@](C)(c4ccccc41)C23C)[C@]1(C)c2ccccc2C2(C)c3ccccc3[C@@]7(C)C21C
InChIInChI=1S/C54H46/c1-47-35-17-9-13-21-39(35)49(3)43-27-31-25-33-29-45-46(30-34(33)26-32(31)28-44(43)50(4,53(47,49)7)40-22-14-10-18-36(40)47)52(6)42-24-16-12-20-38(42)48(2)37-19-11-15-23-41(37)51(45,5)54(48,52)8/h9-30H,1-8H3/t47?,48?,49-,50+,51+,52-,53?,54?
InChIKeyWHTSTEUMYQJHPD-FAFXBADSSA-N
XLogP12.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.96
LogP ≤ 512.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1R,9S,23R,31S)-1,9,16,23,31,38,45,46-octamethyltridecacyclo[29.13.1.19,16.02,30.04,28.06,26.08,24.010,15.017,22.032,37.038,45.039,44.023,46]hexatetraconta-2(30),3,5,7,10,12,14,17,19,21,24,26,28,32,34,36,39,41,43-nonadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,23R,31S)-1,9,16,23,31,38,45,46-octamethyltridecacyclo[29.13.1.19,16.02,30.04,28.06,26.08,24.010,15.017,22.032,37.038,45.039,44.023,46]hexatetraconta-2(30),3,5,7,10,12,14,17,19,21,24,26,28,32,34,36,39,41,43-nonadecaene?
The IUPAC name of (1R,9S,23R,31S)-1,9,16,23,31,38,45,46-octamethyltridecacyclo[29.13.1.19,16.02,30.04,28.06,26.08,24.010,15.017,22.032,37.038,45.039,44.023,46]hexatetraconta-2(30),3,5,7,10,12,14,17,19,21,24,26,28,32,34,36,39,41,43-nonadecaene (CID 57337256) is (1R,9S,23R,31S)-1,9,16,23,31,38,45,46-octamethyltridecacyclo[29.13.1.19,16.02,30.04,28.06,26.08,24.010,15.017,22.032,37.038,45.039,44.023,46]hexatetraconta-2(30),3,5,7,10,12,14,17,19,21,24,26,28,32,34,36,39,41,43-nonadecaene.
What is the SMILES notation for (1R,9S,23R,31S)-1,9,16,23,31,38,45,46-octamethyltridecacyclo[29.13.1.19,16.02,30.04,28.06,26.08,24.010,15.017,22.032,37.038,45.039,44.023,46]hexatetraconta-2(30),3,5,7,10,12,14,17,19,21,24,26,28,32,34,36,39,41,43-nonadecaene?
The canonical SMILES for (1R,9S,23R,31S)-1,9,16,23,31,38,45,46-octamethyltridecacyclo[29.13.1.19,16.02,30.04,28.06,26.08,24.010,15.017,22.032,37.038,45.039,44.023,46]hexatetraconta-2(30),3,5,7,10,12,14,17,19,21,24,26,28,32,34,36,39,41,43-nonadecaene is CC12c3ccccc3[C@@]3(C)c4cc5cc6cc7c(cc6cc5cc4[C@@](C)(c4ccccc41)C23C)[C@]1(C)c2ccccc2C2(C)c3ccccc3[C@@]7(C)C21C.
What is the InChIKey of (1R,9S,23R,31S)-1,9,16,23,31,38,45,46-octamethyltridecacyclo[29.13.1.19,16.02,30.04,28.06,26.08,24.010,15.017,22.032,37.038,45.039,44.023,46]hexatetraconta-2(30),3,5,7,10,12,14,17,19,21,24,26,28,32,34,36,39,41,43-nonadecaene?
The InChIKey is WHTSTEUMYQJHPD-FAFXBADSSA-N. The full InChI is InChI=1S/C54H46/c1-47-35-17-9-13-21-39(35)49(3)43-27-31-25-33-29-45-46(30-34(33)26-32(31)28-44(43)50(4,53(47,49)7)40-22-14-10-18-36(40)47)52(6)42-24-16-12-20-38(42)48(2)37-19-11-15-23-41(37)51(45,5)54(48,52)8/h9-30H,1-8H3/t47?,48?,49-,50+,51+,52-,53?,54?.
What are the key properties of (1R,9S,23R,31S)-1,9,16,23,31,38,45,46-octamethyltridecacyclo[29.13.1.19,16.02,30.04,28.06,26.08,24.010,15.017,22.032,37.038,45.039,44.023,46]hexatetraconta-2(30),3,5,7,10,12,14,17,19,21,24,26,28,32,34,36,39,41,43-nonadecaene?
(1R,9S,23R,31S)-1,9,16,23,31,38,45,46-octamethyltridecacyclo[29.13.1.19,16.02,30.04,28.06,26.08,24.010,15.017,22.032,37.038,45.039,44.023,46]hexatetraconta-2(30),3,5,7,10,12,14,17,19,21,24,26,28,32,34,36,39,41,43-nonadecaene has a molecular weight of 694.96 g/mol, XLogP of 12.52, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,23R,31S)-1,9,16,23,31,38,45,46-octamethyltridecacyclo[29.13.1.19,16.02,30.04,28.06,26.08,24.010,15.017,22.032,37.038,45.039,44.023,46]hexatetraconta-2(30),3,5,7,10,12,14,17,19,21,24,26,28,32,34,36,39,41,43-nonadecaene is sourced from PubChem (CID 57337256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).