12a-(2-fluoroethyl)-3,3,7,10a-tetramethyl-8-(2-methylbut-3-en-2-yl)-5-methylidene-7-(2-methylprop-1-enyl)-2,4,4a,4b,8,9,10,10b,11,12-decahydro-1H-chrysene

C34H53F — CID 144586873

IUPAC12a-(2-fluoroethyl)-3,3,7,10a-tetramethyl-8-(2-methylbut-3-en-2-yl)-5-methylidene-7-(2-methylprop-1-enyl)-2,4,4a,4b,8,9,10,10b,11,12-decahydro-1H-chrysene
SMILESC=CC(C)(C)C1CCC2(C)C(=CC(=C)C3C4CC(C)(C)CCC4(CCF)CCC32)C1(C)C=C(C)C
InChIInChI=1S/C34H53F/c1-11-31(7,8)27-13-14-32(9)25-12-15-34(18-19-35)17-16-30(5,6)22-26(34)29(25)24(4)20-28(32)33(27,10)21-23(2)3/h11,20-21,25-27,29H,1,4,12-19,22H2,2-3,5-10H3
InChIKeyQDDGQVWYGKVFII-UHFFFAOYSA-N
MW480.80 g/mol
LogP10.28
Rot. Bonds5

About 12a-(2-fluoroethyl)-3,3,7,10a-tetramethyl-8-(2-methylbut-3-en-2-yl)-5-methylidene-7-(2-methylprop-1-enyl)-2,4,4a,4b,8,9,10,10b,11,12-decahydro-1H-chrysene

12a-(2-fluoroethyl)-3,3,7,10a-tetramethyl-8-(2-methylbut-3-en-2-yl)-5-methylidene-7-(2-methylprop-1-enyl)-2,4,4a,4b,8,9,10,10b,11,12-decahydro-1H-chrysene (PubChem CID 144586873) has the molecular formula C34H53F and a molecular weight of 480.80 g/mol. Its IUPAC name is 12a-(2-fluoroethyl)-3,3,7,10a-tetramethyl-8-(2-methylbut-3-en-2-yl)-5-methylidene-7-(2-methylprop-1-enyl)-2,4,4a,4b,8,9,10,10b,11,12-decahydro-1H-chrysene.

Molecular Properties

Compound Name12a-(2-fluoroethyl)-3,3,7,10a-tetramethyl-8-(2-methylbut-3-en-2-yl)-5-methylidene-7-(2-methylprop-1-enyl)-2,4,4a,4b,8,9,10,10b,11,12-decahydro-1H-chrysene
PubChem CID144586873
Molecular FormulaC34H53F
Molecular Weight480.80 g/mol
Exact Mass480.41
IUPAC Name12a-(2-fluoroethyl)-3,3,7,10a-tetramethyl-8-(2-methylbut-3-en-2-yl)-5-methylidene-7-(2-methylprop-1-enyl)-2,4,4a,4b,8,9,10,10b,11,12-decahydro-1H-chrysene
SMILESC=CC(C)(C)C1CCC2(C)C(=CC(=C)C3C4CC(C)(C)CCC4(CCF)CCC32)C1(C)C=C(C)C
InChIInChI=1S/C34H53F/c1-11-31(7,8)27-13-14-32(9)25-12-15-34(18-19-35)17-16-30(5,6)22-26(34)29(25)24(4)20-28(32)33(27,10)21-23(2)3/h11,20-21,25-27,29H,1,4,12-19,22H2,2-3,5-10H3
InChIKeyQDDGQVWYGKVFII-UHFFFAOYSA-N
XLogP10.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.80
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 12a-(2-fluoroethyl)-3,3,7,10a-tetramethyl-8-(2-methylbut-3-en-2-yl)-5-methylidene-7-(2-methylprop-1-enyl)-2,4,4a,4b,8,9,10,10b,11,12-decahydro-1H-chrysene with MolForge

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Related Compounds

(E)-3-[1,4a,9,9-tetramethyl-2-(2-methylbut-3-en-2-yl)-11-methylidene-6a-(phenylsulfanylmethyl)-3,4,4b,5,6,7,8,10,10a,10b,12,12a-dodecahydro-2H-chrysen-1-yl]-2-methylprop-2-enenitrile
CID 163404040
(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)methyl acetate
CID 144586899
(E)-3-[1,4a,6a,9,9-pentamethyl-11-oxo-2-(1-oxopropan-2-yl)-3,4,4b,5,6,7,8,10,10a,10b-decahydro-2H-chrysen-1-yl]-2-methylprop-2-enenitrile
CID 144739720
methyl 3-(11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl)propanoate
CID 138567943
methyl 3-[(4aS)-11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl]propanoate
CID 138567965
3-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)propyl N-ethylcarbamate
CID 144797089
8a-ethyl-4,6a,11,11,14b-pentamethyl-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile
CID 138567769
10,13-dimethyl-7-methylidene-17-(5,5,5-trifluoro-4-methylpentyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 142317914
(7S,10aR,12aS)-8-tert-butyl-3,3,7,10a,12a-pentamethyl-7-propyl-1,2,4,4a,6,6a,8,9,10,10b,11,12-dodecahydrochrysene;ethene
CID 143136521
(1S,5R,15S)-1,8,8,15,22,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylic acid
CID 70964046
(6aR,6aR,6bR,8aS,12aR,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-2,3-diol
CID 91269020
9-iodo-2,2,6b,9,12a-pentamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,11,12,14a,14b-dodecahydro-1H-picene-4a-carbaldehyde
CID 144586890

Frequently Asked Questions

What is the IUPAC name of 12a-(2-fluoroethyl)-3,3,7,10a-tetramethyl-8-(2-methylbut-3-en-2-yl)-5-methylidene-7-(2-methylprop-1-enyl)-2,4,4a,4b,8,9,10,10b,11,12-decahydro-1H-chrysene?
The IUPAC name of 12a-(2-fluoroethyl)-3,3,7,10a-tetramethyl-8-(2-methylbut-3-en-2-yl)-5-methylidene-7-(2-methylprop-1-enyl)-2,4,4a,4b,8,9,10,10b,11,12-decahydro-1H-chrysene (CID 144586873) is 12a-(2-fluoroethyl)-3,3,7,10a-tetramethyl-8-(2-methylbut-3-en-2-yl)-5-methylidene-7-(2-methylprop-1-enyl)-2,4,4a,4b,8,9,10,10b,11,12-decahydro-1H-chrysene.
What is the SMILES notation for 12a-(2-fluoroethyl)-3,3,7,10a-tetramethyl-8-(2-methylbut-3-en-2-yl)-5-methylidene-7-(2-methylprop-1-enyl)-2,4,4a,4b,8,9,10,10b,11,12-decahydro-1H-chrysene?
The canonical SMILES for 12a-(2-fluoroethyl)-3,3,7,10a-tetramethyl-8-(2-methylbut-3-en-2-yl)-5-methylidene-7-(2-methylprop-1-enyl)-2,4,4a,4b,8,9,10,10b,11,12-decahydro-1H-chrysene is C=CC(C)(C)C1CCC2(C)C(=CC(=C)C3C4CC(C)(C)CCC4(CCF)CCC32)C1(C)C=C(C)C.
What is the InChIKey of 12a-(2-fluoroethyl)-3,3,7,10a-tetramethyl-8-(2-methylbut-3-en-2-yl)-5-methylidene-7-(2-methylprop-1-enyl)-2,4,4a,4b,8,9,10,10b,11,12-decahydro-1H-chrysene?
The InChIKey is QDDGQVWYGKVFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53F/c1-11-31(7,8)27-13-14-32(9)25-12-15-34(18-19-35)17-16-30(5,6)22-26(34)29(25)24(4)20-28(32)33(27,10)21-23(2)3/h11,20-21,25-27,29H,1,4,12-19,22H2,2-3,5-10H3.
What are the key properties of 12a-(2-fluoroethyl)-3,3,7,10a-tetramethyl-8-(2-methylbut-3-en-2-yl)-5-methylidene-7-(2-methylprop-1-enyl)-2,4,4a,4b,8,9,10,10b,11,12-decahydro-1H-chrysene?
12a-(2-fluoroethyl)-3,3,7,10a-tetramethyl-8-(2-methylbut-3-en-2-yl)-5-methylidene-7-(2-methylprop-1-enyl)-2,4,4a,4b,8,9,10,10b,11,12-decahydro-1H-chrysene has a molecular weight of 480.80 g/mol, XLogP of 10.28, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12a-(2-fluoroethyl)-3,3,7,10a-tetramethyl-8-(2-methylbut-3-en-2-yl)-5-methylidene-7-(2-methylprop-1-enyl)-2,4,4a,4b,8,9,10,10b,11,12-decahydro-1H-chrysene is sourced from PubChem (CID 144586873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).