(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

C38H32 — CID 98159522

IUPAC(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
SMILESc1ccc2c(c1)C1C3=C4C5c6ccccc6C(c6ccccc65)[C@H]4[C@@H]4CCCC[C@H]4[C@H]3C2c2ccccc21
InChIInChI=1S/C38H32/c1-5-15-25-21(11-1)31-22-12-2-6-16-26(22)33(25)37-35(31)29-19-9-10-20-30(29)36-32-23-13-3-7-17-27(23)34(38(36)37)28-18-8-4-14-24(28)32/h1-8,11-18,29-36H,9-10,19-20H2/t29-,30-,31?,32?,33?,34?,35-,36+/m1/s1
InChIKeyRRBWENYMZIHSCD-VAUNBYJESA-N
MW488.67 g/mol
LogP8.92
Rot. Bonds

About (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

(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 (PubChem CID 98159522) has the molecular formula C38H32 and a molecular weight of 488.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98159522
Molecular FormulaC38H32
Molecular Weight488.67 g/mol
Exact Mass488.25
IUPAC Name(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
SMILESc1ccc2c(c1)C1C3=C4C5c6ccccc6C(c6ccccc65)[C@H]4[C@@H]4CCCC[C@H]4[C@H]3C2c2ccccc21
InChIInChI=1S/C38H32/c1-5-15-25-21(11-1)31-22-12-2-6-16-26(22)33(25)37-35(31)29-19-9-10-20-30(29)36-32-23-13-3-7-17-27(23)34(38(36)37)28-18-8-4-14-24(28)32/h1-8,11-18,29-36H,9-10,19-20H2/t29-,30-,31?,32?,33?,34?,35-,36+/m1/s1
InChIKeyRRBWENYMZIHSCD-VAUNBYJESA-N
XLogP8.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (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 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
(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
9,10-bis(7-bicyclo[4.1.0]heptanyl)-9,10-dihydroanthracene
CID 605597
(15S,18R)-pentacyclo[6.6.4.02,7.09,14.015,18]octadeca-2,4,6,9,11,13-hexaene
CID 95564439
9,10-diphenyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
CID 140505234
(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
(15R,19R)-17-[4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 51463995
17-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 5192921
(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 40572494
2,6-di(cycloheptyl)aniline
CID 156891849
2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-4,6,8,22,24,26-hexaene;nickel(2+)
CID 134068088
2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-4,6,8,22,24,26-hexaene;manganese(2+)
CID 134067824

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is c1ccc2c(c1)C1C3=C4C5c6ccccc6C(c6ccccc65)[C@H]4[C@@H]4CCCC[C@H]4[C@H]3C2c2ccccc21.
What is the InChIKey of (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?
The InChIKey is RRBWENYMZIHSCD-VAUNBYJESA-N. The full InChI is InChI=1S/C38H32/c1-5-15-25-21(11-1)31-22-12-2-6-16-26(22)33(25)37-35(31)29-19-9-10-20-30(29)36-32-23-13-3-7-17-27(23)34(38(36)37)28-18-8-4-14-24(28)32/h1-8,11-18,29-36H,9-10,19-20H2/t29-,30-,31?,32?,33?,34?,35-,36+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 488.67 g/mol, XLogP of 8.92, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98159522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).