(12S,13S,22R,23S)-tridecacyclo[22.6.6.64,11.614,21.02,23.03,12.05,10.013,22.015,20.025,30.031,36.037,42.043,48]octatetraconta-2,5,7,9,15,17,19,25,27,29,31,33,35,37,39,41,43,45,47-nonadecaene

C48H34 — CID 124909545

IUPAC(12S,13S,22R,23S)-tridecacyclo[22.6.6.64,11.614,21.02,23.03,12.05,10.013,22.015,20.025,30.031,36.037,42.043,48]octatetraconta-2,5,7,9,15,17,19,25,27,29,31,33,35,37,39,41,43,45,47-nonadecaene
SMILESc1ccc2c(c1)C1C3=C4C5c6ccccc6C(c6ccccc65)[C@@H]4[C@H]4C5c6ccccc6C(c6ccccc65)[C@H]4[C@H]3C2c2ccccc21
InChIInChI=1S/C48H34/c1-2-14-26-25(13-1)37-27-15-3-4-16-28(27)38(26)44-43(37)45-39-29-17-5-7-19-31(29)41(32-20-8-6-18-30(32)39)47(45)48-42-35-23-11-9-21-33(35)40(46(44)48)34-22-10-12-24-36(34)42/h1-24,37-46H/t37?,38?,39?,40?,41?,42?,43-,44+,45-,46-/m1/s1
InChIKeyODDRUVXRXITGAJ-CDSNCHJJSA-N
MW610.80 g/mol
LogP10.63
Rot. Bonds

About (12S,13S,22R,23S)-tridecacyclo[22.6.6.64,11.614,21.02,23.03,12.05,10.013,22.015,20.025,30.031,36.037,42.043,48]octatetraconta-2,5,7,9,15,17,19,25,27,29,31,33,35,37,39,41,43,45,47-nonadecaene

(12S,13S,22R,23S)-tridecacyclo[22.6.6.64,11.614,21.02,23.03,12.05,10.013,22.015,20.025,30.031,36.037,42.043,48]octatetraconta-2,5,7,9,15,17,19,25,27,29,31,33,35,37,39,41,43,45,47-nonadecaene (PubChem CID 124909545) has the molecular formula C48H34 and a molecular weight of 610.80 g/mol. Its IUPAC name is (12S,13S,22R,23S)-tridecacyclo[22.6.6.64,11.614,21.02,23.03,12.05,10.013,22.015,20.025,30.031,36.037,42.043,48]octatetraconta-2,5,7,9,15,17,19,25,27,29,31,33,35,37,39,41,43,45,47-nonadecaene.

Molecular Properties

Compound Name(12S,13S,22R,23S)-tridecacyclo[22.6.6.64,11.614,21.02,23.03,12.05,10.013,22.015,20.025,30.031,36.037,42.043,48]octatetraconta-2,5,7,9,15,17,19,25,27,29,31,33,35,37,39,41,43,45,47-nonadecaene
PubChem CID124909545
Molecular FormulaC48H34
Molecular Weight610.80 g/mol
Exact Mass610.27
IUPAC Name(12S,13S,22R,23S)-tridecacyclo[22.6.6.64,11.614,21.02,23.03,12.05,10.013,22.015,20.025,30.031,36.037,42.043,48]octatetraconta-2,5,7,9,15,17,19,25,27,29,31,33,35,37,39,41,43,45,47-nonadecaene
SMILESc1ccc2c(c1)C1C3=C4C5c6ccccc6C(c6ccccc65)[C@@H]4[C@H]4C5c6ccccc6C(c6ccccc65)[C@H]4[C@H]3C2c2ccccc21
InChIInChI=1S/C48H34/c1-2-14-26-25(13-1)37-27-15-3-4-16-28(27)38(26)44-43(37)45-39-29-17-5-7-19-31(29)41(32-20-8-6-18-30(32)39)47(45)48-42-35-23-11-9-21-33(35)40(46(44)48)34-22-10-12-24-36(34)42/h1-24,37-46H/t37?,38?,39?,40?,41?,42?,43-,44+,45-,46-/m1/s1
InChIKeyODDRUVXRXITGAJ-CDSNCHJJSA-N
XLogP10.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.80
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (12S,13S,22R,23S)-tridecacyclo[22.6.6.64,11.614,21.02,23.03,12.05,10.013,22.015,20.025,30.031,36.037,42.043,48]octatetraconta-2,5,7,9,15,17,19,25,27,29,31,33,35,37,39,41,43,45,47-nonadecaene with MolForge

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Related Compounds

(12S,13R,18R,19S)-decacyclo[18.6.6.64,11.02,19.03,12.05,10.013,18.021,26.027,32.033,38]octatriaconta-2,5,7,9,21,23,25,27,29,31,33,35,37-tridecaene
CID 124909591
(12R,13R,18R,19S)-decacyclo[18.6.6.64,11.02,19.03,12.05,10.013,18.021,26.027,32.033,38]octatriaconta-2,5,7,9,21,23,25,27,29,31,33,35,37-tridecaene
CID 98159522
(2R,16R)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene
CID 98514230
(2R,4R,13R,15R)-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-6,8,10,17,19,21,23,25,27,29,31,33-dodecaene-3,14-dione
CID 99943945
(2S,4S,13S,15R)-29-chlorodecacyclo[14.6.6.65,12.23,14.02,15.04,13.06,11.017,22.023,28.031,36]hexatriaconta-6,8,10,17,19,21,23,25,27,29,31,33,35-tridecaene
CID 99947330
(2S,3S,10S,11S)-25-oxaheptacyclo[10.6.6.13,10.02,11.04,9.013,18.019,24]pentacosa-4,6,8,13,15,17,19,21,23-nonaene
CID 98140953
18-hydroxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one
CID 12794146
heptacyclo[16.6.0.02,9.03,8.010,17.011,16.019,24]tetracosa-3,5,7,11,13,15,19,21,23-nonaene
CID 101073246
31-oxanonacyclo[14.6.6.55,12.02,15.04,13.06,11.017,22.023,28.029,33]tritriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27-dodecaene-30,32-dione
CID 4584539
(5S,12S,29R,33S)-31-oxanonacyclo[14.6.6.55,12.02,15.04,13.06,11.017,22.023,28.029,33]tritriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27-dodecaene-30,32-dione
CID 98159614
9,10-bis(7-bicyclo[4.1.0]heptanyl)-9,10-dihydroanthracene
CID 605597
(3S,4S,7S,8S)-hexacyclo[8.4.0.02,7.03,5.04,9.06,8]tetradeca-1(14),10,12-triene
CID 98158883

Frequently Asked Questions

What is the IUPAC name of (12S,13S,22R,23S)-tridecacyclo[22.6.6.64,11.614,21.02,23.03,12.05,10.013,22.015,20.025,30.031,36.037,42.043,48]octatetraconta-2,5,7,9,15,17,19,25,27,29,31,33,35,37,39,41,43,45,47-nonadecaene?
The IUPAC name of (12S,13S,22R,23S)-tridecacyclo[22.6.6.64,11.614,21.02,23.03,12.05,10.013,22.015,20.025,30.031,36.037,42.043,48]octatetraconta-2,5,7,9,15,17,19,25,27,29,31,33,35,37,39,41,43,45,47-nonadecaene (CID 124909545) is (12S,13S,22R,23S)-tridecacyclo[22.6.6.64,11.614,21.02,23.03,12.05,10.013,22.015,20.025,30.031,36.037,42.043,48]octatetraconta-2,5,7,9,15,17,19,25,27,29,31,33,35,37,39,41,43,45,47-nonadecaene.
What is the SMILES notation for (12S,13S,22R,23S)-tridecacyclo[22.6.6.64,11.614,21.02,23.03,12.05,10.013,22.015,20.025,30.031,36.037,42.043,48]octatetraconta-2,5,7,9,15,17,19,25,27,29,31,33,35,37,39,41,43,45,47-nonadecaene?
The canonical SMILES for (12S,13S,22R,23S)-tridecacyclo[22.6.6.64,11.614,21.02,23.03,12.05,10.013,22.015,20.025,30.031,36.037,42.043,48]octatetraconta-2,5,7,9,15,17,19,25,27,29,31,33,35,37,39,41,43,45,47-nonadecaene is c1ccc2c(c1)C1C3=C4C5c6ccccc6C(c6ccccc65)[C@@H]4[C@H]4C5c6ccccc6C(c6ccccc65)[C@H]4[C@H]3C2c2ccccc21.
What is the InChIKey of (12S,13S,22R,23S)-tridecacyclo[22.6.6.64,11.614,21.02,23.03,12.05,10.013,22.015,20.025,30.031,36.037,42.043,48]octatetraconta-2,5,7,9,15,17,19,25,27,29,31,33,35,37,39,41,43,45,47-nonadecaene?
The InChIKey is ODDRUVXRXITGAJ-CDSNCHJJSA-N. The full InChI is InChI=1S/C48H34/c1-2-14-26-25(13-1)37-27-15-3-4-16-28(27)38(26)44-43(37)45-39-29-17-5-7-19-31(29)41(32-20-8-6-18-30(32)39)47(45)48-42-35-23-11-9-21-33(35)40(46(44)48)34-22-10-12-24-36(34)42/h1-24,37-46H/t37?,38?,39?,40?,41?,42?,43-,44+,45-,46-/m1/s1.
What are the key properties of (12S,13S,22R,23S)-tridecacyclo[22.6.6.64,11.614,21.02,23.03,12.05,10.013,22.015,20.025,30.031,36.037,42.043,48]octatetraconta-2,5,7,9,15,17,19,25,27,29,31,33,35,37,39,41,43,45,47-nonadecaene?
(12S,13S,22R,23S)-tridecacyclo[22.6.6.64,11.614,21.02,23.03,12.05,10.013,22.015,20.025,30.031,36.037,42.043,48]octatetraconta-2,5,7,9,15,17,19,25,27,29,31,33,35,37,39,41,43,45,47-nonadecaene has a molecular weight of 610.80 g/mol, XLogP of 10.63, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (12S,13S,22R,23S)-tridecacyclo[22.6.6.64,11.614,21.02,23.03,12.05,10.013,22.015,20.025,30.031,36.037,42.043,48]octatetraconta-2,5,7,9,15,17,19,25,27,29,31,33,35,37,39,41,43,45,47-nonadecaene is sourced from PubChem (CID 124909545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).