(5S,8R)-octacyclo[22.7.1.14,31.19,13.112,20.05,8.014,19.025,30]pentatriaconta-1(31),2,4(33),9(35),10,12,14,16,18,20(34),24(32),25,27,29-tetradecaene

C35H28 — CID 15440444

IUPAC(5S,8R)-octacyclo[22.7.1.14,31.19,13.112,20.05,8.014,19.025,30]pentatriaconta-1(31),2,4(33),9(35),10,12,14,16,18,20(34),24(32),25,27,29-tetradecaene
SMILESc1ccc2c(c1)c1cc3ccc(cc32)[C@H]2CC[C@H]2c2ccc3cc(c4ccccc4c3c2)CCC1
InChIInChI=1S/C35H28/c1-3-10-32-28(8-1)22-6-5-7-23-19-25-13-15-27(21-35(25)33-11-4-2-9-29(23)33)31-17-16-30(31)26-14-12-24(18-22)34(32)20-26/h1-4,8-15,18-21,30-31H,5-7,16-17H2/t30-,31+
InChIKeyLAPICVGMCMBPOW-QRRGNZNSSA-N
MW448.61 g/mol
LogP9.45
Rot. Bonds

About (5S,8R)-octacyclo[22.7.1.14,31.19,13.112,20.05,8.014,19.025,30]pentatriaconta-1(31),2,4(33),9(35),10,12,14,16,18,20(34),24(32),25,27,29-tetradecaene

(5S,8R)-octacyclo[22.7.1.14,31.19,13.112,20.05,8.014,19.025,30]pentatriaconta-1(31),2,4(33),9(35),10,12,14,16,18,20(34),24(32),25,27,29-tetradecaene (PubChem CID 15440444) has the molecular formula C35H28 and a molecular weight of 448.61 g/mol. Its IUPAC name is (5S,8R)-octacyclo[22.7.1.14,31.19,13.112,20.05,8.014,19.025,30]pentatriaconta-1(31),2,4(33),9(35),10,12,14,16,18,20(34),24(32),25,27,29-tetradecaene.

Molecular Properties

Compound Name(5S,8R)-octacyclo[22.7.1.14,31.19,13.112,20.05,8.014,19.025,30]pentatriaconta-1(31),2,4(33),9(35),10,12,14,16,18,20(34),24(32),25,27,29-tetradecaene
PubChem CID15440444
Molecular FormulaC35H28
Molecular Weight448.61 g/mol
Exact Mass448.22
IUPAC Name(5S,8R)-octacyclo[22.7.1.14,31.19,13.112,20.05,8.014,19.025,30]pentatriaconta-1(31),2,4(33),9(35),10,12,14,16,18,20(34),24(32),25,27,29-tetradecaene
SMILESc1ccc2c(c1)c1cc3ccc(cc32)[C@H]2CC[C@H]2c2ccc3cc(c4ccccc4c3c2)CCC1
InChIInChI=1S/C35H28/c1-3-10-32-28(8-1)22-6-5-7-23-19-25-13-15-27(21-35(25)33-11-4-2-9-29(23)33)31-17-16-30(31)26-14-12-24(18-22)34(32)20-26/h1-4,8-15,18-21,30-31H,5-7,16-17H2/t30-,31+
InChIKeyLAPICVGMCMBPOW-QRRGNZNSSA-N
XLogP9.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (5S,8R)-octacyclo[22.7.1.14,31.19,13.112,20.05,8.014,19.025,30]pentatriaconta-1(31),2,4(33),9(35),10,12,14,16,18,20(34),24(32),25,27,29-tetradecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3,3a,4,5,6-hexahydro-1H-benzo[a]phenalene
CID 101026893
3-cyclopentylphenanthrene
CID 173264329
5-iodo-9,10-dihydro-8H-cyclopenta[b]phenanthrene
CID 170237470
pentacyclo[14.6.2.25,12.06,11.017,22]hexacosa-1(23),5(26),6,8,10,12(25),16(24),17,19,21-decaene
CID 12582397
27-oxaheptacyclo[27.3.1.121,25.02,7.09,32.013,22.015,20]tetratriaconta-1(32),2,4,6,8,13,15,17,19,21,23,25(34),29(33),30-tetradecaene
CID 101223677
tetracyclo[8.5.0.02,7.012,14]pentadeca-1(15),2,4,6,8,10,12(14)-heptaene
CID 13353685
7-cyclohexyl-3,4-dihydro-2H-anthracen-1-one
CID 174638632
4-(9,10-dicyclohexylanthracen-2-yl)benzo[a]anthracene
CID 156676969
cis-(1R,2R)-2-naphthalen-2-ylcyclohexan-1-ol
CID 68819847
2-naphthalen-2-ylcyclohexan-1-ol
CID 2793882
6-cyclohexyl-1,2,3,4-tetrahydroanthracene
CID 141269352
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039

Frequently Asked Questions

What is the IUPAC name of (5S,8R)-octacyclo[22.7.1.14,31.19,13.112,20.05,8.014,19.025,30]pentatriaconta-1(31),2,4(33),9(35),10,12,14,16,18,20(34),24(32),25,27,29-tetradecaene?
The IUPAC name of (5S,8R)-octacyclo[22.7.1.14,31.19,13.112,20.05,8.014,19.025,30]pentatriaconta-1(31),2,4(33),9(35),10,12,14,16,18,20(34),24(32),25,27,29-tetradecaene (CID 15440444) is (5S,8R)-octacyclo[22.7.1.14,31.19,13.112,20.05,8.014,19.025,30]pentatriaconta-1(31),2,4(33),9(35),10,12,14,16,18,20(34),24(32),25,27,29-tetradecaene.
What is the SMILES notation for (5S,8R)-octacyclo[22.7.1.14,31.19,13.112,20.05,8.014,19.025,30]pentatriaconta-1(31),2,4(33),9(35),10,12,14,16,18,20(34),24(32),25,27,29-tetradecaene?
The canonical SMILES for (5S,8R)-octacyclo[22.7.1.14,31.19,13.112,20.05,8.014,19.025,30]pentatriaconta-1(31),2,4(33),9(35),10,12,14,16,18,20(34),24(32),25,27,29-tetradecaene is c1ccc2c(c1)c1cc3ccc(cc32)[C@H]2CC[C@H]2c2ccc3cc(c4ccccc4c3c2)CCC1.
What is the InChIKey of (5S,8R)-octacyclo[22.7.1.14,31.19,13.112,20.05,8.014,19.025,30]pentatriaconta-1(31),2,4(33),9(35),10,12,14,16,18,20(34),24(32),25,27,29-tetradecaene?
The InChIKey is LAPICVGMCMBPOW-QRRGNZNSSA-N. The full InChI is InChI=1S/C35H28/c1-3-10-32-28(8-1)22-6-5-7-23-19-25-13-15-27(21-35(25)33-11-4-2-9-29(23)33)31-17-16-30(31)26-14-12-24(18-22)34(32)20-26/h1-4,8-15,18-21,30-31H,5-7,16-17H2/t30-,31+.
What are the key properties of (5S,8R)-octacyclo[22.7.1.14,31.19,13.112,20.05,8.014,19.025,30]pentatriaconta-1(31),2,4(33),9(35),10,12,14,16,18,20(34),24(32),25,27,29-tetradecaene?
(5S,8R)-octacyclo[22.7.1.14,31.19,13.112,20.05,8.014,19.025,30]pentatriaconta-1(31),2,4(33),9(35),10,12,14,16,18,20(34),24(32),25,27,29-tetradecaene has a molecular weight of 448.61 g/mol, XLogP of 9.45, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R)-octacyclo[22.7.1.14,31.19,13.112,20.05,8.014,19.025,30]pentatriaconta-1(31),2,4(33),9(35),10,12,14,16,18,20(34),24(32),25,27,29-tetradecaene is sourced from PubChem (CID 15440444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).