2,6,18-trimethyl-17-octyl-5-oxa-7-oxoniapentacyclo[11.7.0.02,10.04,8.014,18]icos-6-ene

C29H49O2+ — CID 134971851

IUPAC2,6,18-trimethyl-17-octyl-5-oxa-7-oxoniapentacyclo[11.7.0.02,10.04,8.014,18]icos-6-ene
SMILESCCCCCCCCC1CCC2C3CCC4CC5[O+]=C(C)OC5CC4(C)C3CCC12C
InChIInChI=1S/C29H49O2/c1-5-6-7-8-9-10-11-21-13-15-24-23-14-12-22-18-26-27(31-20(2)30-26)19-29(22,4)25(23)16-17-28(21,24)3/h21-27H,5-19H2,1-4H3/q+1
InChIKeyAGDFTHGKXQMIOP-UHFFFAOYSA-N
MW429.71 g/mol
LogP7.86
Rot. Bonds7

About 2,6,18-trimethyl-17-octyl-5-oxa-7-oxoniapentacyclo[11.7.0.02,10.04,8.014,18]icos-6-ene

2,6,18-trimethyl-17-octyl-5-oxa-7-oxoniapentacyclo[11.7.0.02,10.04,8.014,18]icos-6-ene (PubChem CID 134971851) has the molecular formula C29H49O2+ and a molecular weight of 429.71 g/mol. Its IUPAC name is 2,6,18-trimethyl-17-octyl-5-oxa-7-oxoniapentacyclo[11.7.0.02,10.04,8.014,18]icos-6-ene.

Molecular Properties

Compound Name2,6,18-trimethyl-17-octyl-5-oxa-7-oxoniapentacyclo[11.7.0.02,10.04,8.014,18]icos-6-ene
PubChem CID134971851
Molecular FormulaC29H49O2+
Molecular Weight429.71 g/mol
Exact Mass429.37
IUPAC Name2,6,18-trimethyl-17-octyl-5-oxa-7-oxoniapentacyclo[11.7.0.02,10.04,8.014,18]icos-6-ene
SMILESCCCCCCCCC1CCC2C3CCC4CC5[O+]=C(C)OC5CC4(C)C3CCC12C
InChIInChI=1S/C29H49O2/c1-5-6-7-8-9-10-11-21-13-15-24-23-14-12-22-18-26-27(31-20(2)30-26)19-29(22,4)25(23)16-17-28(21,24)3/h21-27H,5-19H2,1-4H3/q+1
InChIKeyAGDFTHGKXQMIOP-UHFFFAOYSA-N
XLogP7.86
TPSA20.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.71
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,6,18-trimethyl-17-octyl-5-oxa-7-oxoniapentacyclo[11.7.0.02,10.04,8.014,18]icos-6-ene with MolForge

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Launch Full Analysis

Related Compounds

(1R,2S,11S,12S,16R)-2,16-dimethyl-15-pentyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane
CID 118666734
3-ethyl-17-hexyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 178033741
(2S,3S,5S,8S,9S,10S,13R,14S,17S)-2-fluoro-10,13-dimethyl-3-methylsulfanyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 177471549
(8S,10S,13R,17S)-10,13-dimethyl-17-octyl-3-phenyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 134866135
S-[(3S,5S,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanethioate
CID 99568562
(8S,9S,10S,13R,14S)-2-[(8R,9R,10R,13S,14R)-10,13-dimethyl-17-octyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-10,13-dimethyl-17-octyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 91744024
(10S,13R,17S)-17-butyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145261158
N-[4-[(10S,13R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]undecan-1-amine
CID 155188376
(5S,8S,9S,10S,13R,14S,17S)-17-butyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol
CID 67720240
ethane;(17S)-17-[4-(1-hydroxycyclopropyl)butyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230509
(3R,10S,13R)-3'-chloro-10,13-dimethyl-17-octylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4'-pyrrolidine]-2'-one
CID 135009231
5-[(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentan-1-ol
CID 123555643

Frequently Asked Questions

What is the IUPAC name of 2,6,18-trimethyl-17-octyl-5-oxa-7-oxoniapentacyclo[11.7.0.02,10.04,8.014,18]icos-6-ene?
The IUPAC name of 2,6,18-trimethyl-17-octyl-5-oxa-7-oxoniapentacyclo[11.7.0.02,10.04,8.014,18]icos-6-ene (CID 134971851) is 2,6,18-trimethyl-17-octyl-5-oxa-7-oxoniapentacyclo[11.7.0.02,10.04,8.014,18]icos-6-ene.
What is the SMILES notation for 2,6,18-trimethyl-17-octyl-5-oxa-7-oxoniapentacyclo[11.7.0.02,10.04,8.014,18]icos-6-ene?
The canonical SMILES for 2,6,18-trimethyl-17-octyl-5-oxa-7-oxoniapentacyclo[11.7.0.02,10.04,8.014,18]icos-6-ene is CCCCCCCCC1CCC2C3CCC4CC5[O+]=C(C)OC5CC4(C)C3CCC12C.
What is the InChIKey of 2,6,18-trimethyl-17-octyl-5-oxa-7-oxoniapentacyclo[11.7.0.02,10.04,8.014,18]icos-6-ene?
The InChIKey is AGDFTHGKXQMIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49O2/c1-5-6-7-8-9-10-11-21-13-15-24-23-14-12-22-18-26-27(31-20(2)30-26)19-29(22,4)25(23)16-17-28(21,24)3/h21-27H,5-19H2,1-4H3/q+1.
What are the key properties of 2,6,18-trimethyl-17-octyl-5-oxa-7-oxoniapentacyclo[11.7.0.02,10.04,8.014,18]icos-6-ene?
2,6,18-trimethyl-17-octyl-5-oxa-7-oxoniapentacyclo[11.7.0.02,10.04,8.014,18]icos-6-ene has a molecular weight of 429.71 g/mol, XLogP of 7.86, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,18-trimethyl-17-octyl-5-oxa-7-oxoniapentacyclo[11.7.0.02,10.04,8.014,18]icos-6-ene is sourced from PubChem (CID 134971851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).