2,4a,6b,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene;ethane

C34H64 — CID 143713714

IUPAC2,4a,6b,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene;ethane
SMILESCC.CC.CC.CC1CCC2(C)CCC3C(=CCC4C3(C)CCC3C(C)(C)CCCC34C)C2C1
InChIInChI=1S/C28H46.3C2H6/c1-19-10-15-26(4)16-11-21-20(22(26)18-19)8-9-24-27(21,5)17-12-23-25(2,3)13-7-14-28(23,24)6;3*1-2/h8,19,21-24H,7,9-18H2,1-6H3;3*1-2H3
InChIKeyKNYWMHHDZVSWHM-UHFFFAOYSA-N
MW472.89 g/mol
LogP11.50
Rot. Bonds

About 2,4a,6b,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene;ethane

2,4a,6b,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene;ethane (PubChem CID 143713714) has the molecular formula C34H64 and a molecular weight of 472.89 g/mol. Its IUPAC name is 2,4a,6b,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene;ethane.

Molecular Properties

Compound Name2,4a,6b,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene;ethane
PubChem CID143713714
Molecular FormulaC34H64
Molecular Weight472.89 g/mol
Exact Mass472.50
IUPAC Name2,4a,6b,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene;ethane
SMILESCC.CC.CC.CC1CCC2(C)CCC3C(=CCC4C3(C)CCC3C(C)(C)CCCC34C)C2C1
InChIInChI=1S/C28H46.3C2H6/c1-19-10-15-26(4)16-11-21-20(22(26)18-19)8-9-24-27(21,5)17-12-23-25(2,3)13-7-14-28(23,24)6;3*1-2/h8,19,21-24H,7,9-18H2,1-6H3;3*1-2H3
InChIKeyKNYWMHHDZVSWHM-UHFFFAOYSA-N
XLogP11.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.89
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2,4a,6b,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene;ethane with MolForge

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Related Compounds

(1S,5R,6S,11R,15R,23S)-1,5,6,7,11,15,19,19,23-nonamethylhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-7-ene
CID 10743294
methyl 10-hydroxy-2,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylate
CID 123887380
(1S,4aS,4bR,8aR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carbaldehyde
CID 11709047
(1S,4aS,4bR,8aR,10aS)-1-(iodomethyl)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene
CID 11047648
(1S,5S,10S,11R,13S,16S)-6,6,10,16-tetramethyltetracyclo[11.2.1.02,11.05,10]hexadec-2-ene
CID 15109191
2,4b,8,8,10a-pentamethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene
CID 14264198
(1R,3S,5aS,5bR,11aS,11bR,13R,13aS,13bS)-3,5b,8,8,11a,13a-hexamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,13-diol
CID 10525181
prop-2-ynyl 10-hydroxy-2,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylate
CID 144908720
(4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromene
CID 7057250
[(3S,6aR,8aS,12aR,14bR)-4,4,6a,8a,11,11,14b-heptamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 134815278
(4aS,4bS,8aS,10aR)-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene
CID 162890936
(9R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 173249101

Frequently Asked Questions

What is the IUPAC name of 2,4a,6b,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene;ethane?
The IUPAC name of 2,4a,6b,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene;ethane (CID 143713714) is 2,4a,6b,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene;ethane.
What is the SMILES notation for 2,4a,6b,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene;ethane?
The canonical SMILES for 2,4a,6b,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene;ethane is CC.CC.CC.CC1CCC2(C)CCC3C(=CCC4C3(C)CCC3C(C)(C)CCCC34C)C2C1.
What is the InChIKey of 2,4a,6b,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene;ethane?
The InChIKey is KNYWMHHDZVSWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46.3C2H6/c1-19-10-15-26(4)16-11-21-20(22(26)18-19)8-9-24-27(21,5)17-12-23-25(2,3)13-7-14-28(23,24)6;3*1-2/h8,19,21-24H,7,9-18H2,1-6H3;3*1-2H3.
What are the key properties of 2,4a,6b,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene;ethane?
2,4a,6b,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene;ethane has a molecular weight of 472.89 g/mol, XLogP of 11.50, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4a,6b,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene;ethane is sourced from PubChem (CID 143713714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).