(2S,6R,9S,12S,16S,17E)-17-(1-fluoroethylidene)-4,4,9,12,16-pentamethyl-3-oxapentacyclo[11.7.0.02,6.07,12.016,20]icosane

C26H41FO — CID 71216016

IUPAC(2S,6R,9S,12S,16S,17E)-17-(1-fluoroethylidene)-4,4,9,12,16-pentamethyl-3-oxapentacyclo[11.7.0.02,6.07,12.016,20]icosane
SMILESC/C(F)=C1/CCC2C3C(CC[C@]12C)[C@@]1(C)CC[C@H](C)CC1[C@H]1CC(C)(C)O[C@H]31
InChIInChI=1S/C26H41FO/c1-15-9-11-26(6)20-10-12-25(5)18(16(2)27)7-8-19(25)22(20)23-17(21(26)13-15)14-24(3,4)28-23/h15,17,19-23H,7-14H2,1-6H3/b18-16+/t15-,17+,19?,20?,21?,22?,23-,25+,26+/m0/s1
InChIKeyXMEJRHCGCFAXIU-RDDDJCCBSA-N
MW388.61 g/mol
LogP7.31
Rot. Bonds

About (2S,6R,9S,12S,16S,17E)-17-(1-fluoroethylidene)-4,4,9,12,16-pentamethyl-3-oxapentacyclo[11.7.0.02,6.07,12.016,20]icosane

(2S,6R,9S,12S,16S,17E)-17-(1-fluoroethylidene)-4,4,9,12,16-pentamethyl-3-oxapentacyclo[11.7.0.02,6.07,12.016,20]icosane (PubChem CID 71216016) has the molecular formula C26H41FO and a molecular weight of 388.61 g/mol. Its IUPAC name is (2S,6R,9S,12S,16S,17E)-17-(1-fluoroethylidene)-4,4,9,12,16-pentamethyl-3-oxapentacyclo[11.7.0.02,6.07,12.016,20]icosane.

Molecular Properties

Compound Name(2S,6R,9S,12S,16S,17E)-17-(1-fluoroethylidene)-4,4,9,12,16-pentamethyl-3-oxapentacyclo[11.7.0.02,6.07,12.016,20]icosane
PubChem CID71216016
Molecular FormulaC26H41FO
Molecular Weight388.61 g/mol
Exact Mass388.31
IUPAC Name(2S,6R,9S,12S,16S,17E)-17-(1-fluoroethylidene)-4,4,9,12,16-pentamethyl-3-oxapentacyclo[11.7.0.02,6.07,12.016,20]icosane
SMILESC/C(F)=C1/CCC2C3C(CC[C@]12C)[C@@]1(C)CC[C@H](C)CC1[C@H]1CC(C)(C)O[C@H]31
InChIInChI=1S/C26H41FO/c1-15-9-11-26(6)20-10-12-25(5)18(16(2)27)7-8-19(25)22(20)23-17(21(26)13-15)14-24(3,4)28-23/h15,17,19-23H,7-14H2,1-6H3/b18-16+/t15-,17+,19?,20?,21?,22?,23-,25+,26+/m0/s1
InChIKeyXMEJRHCGCFAXIU-RDDDJCCBSA-N
XLogP7.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.61
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (2S,6R,9S,12S,16S,17E)-17-(1-fluoroethylidene)-4,4,9,12,16-pentamethyl-3-oxapentacyclo[11.7.0.02,6.07,12.016,20]icosane with MolForge

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Related Compounds

(1R,2R,6R,7S,9S,12R,13S,16S,20S)-4,4,9,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-one
CID 157184373
(1S,2R,6R,7S,9S,12R,13S,16S,17R,20S)-4,4,9,12,16-pentamethyl-17-prop-1-en-2-yl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane
CID 160533939
1-[(1R,2R,6R,7S,9S,12R,13S,16S,17S,20S)-4,4,9,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-yl]ethanone
CID 160533938
(3S,6R,10S,13S,17Z)-17-ethylidene-3,6,7,10,13-pentamethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 161338233
(6R)-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol
CID 129044813
(2R,6R,9R,12R,16S,17E)-9-azido-17-(1-fluoroethylidene)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane;tert-butyl-[[(2R,6R,9S,12R,16S,17E)-17-(1-fluoroethylidene)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl]oxy]-dimethylsilane;(2R,6R,9R,12R,16S,17E)-17-(1-fluoroethylidene)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-amine;(2R,6R,9S,12R,16S,17E)-17-(1-fluoroethylidene)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol
CID 158024078
(8R,9R,10S,13S,14S)-7-chloro-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 57254026
(2R,6R,7S,9S,12R,13S,16S,20S)-4,4,9,12,16-pentamethyl-17-phenyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-17-ene
CID 130376997
(4E)-4-[(3R)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]pentanal
CID 142478886
(3R,6R,7R,10R,13S,17Z)-3-chloro-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol;(2R,6R,9R,12R,16S,17Z)-9-chloro-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane
CID 159988918
5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol
CID 145396654
(10R,13S)-17-(1-fluoroethylidene)-4,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 91022633

Frequently Asked Questions

What is the IUPAC name of (2S,6R,9S,12S,16S,17E)-17-(1-fluoroethylidene)-4,4,9,12,16-pentamethyl-3-oxapentacyclo[11.7.0.02,6.07,12.016,20]icosane?
The IUPAC name of (2S,6R,9S,12S,16S,17E)-17-(1-fluoroethylidene)-4,4,9,12,16-pentamethyl-3-oxapentacyclo[11.7.0.02,6.07,12.016,20]icosane (CID 71216016) is (2S,6R,9S,12S,16S,17E)-17-(1-fluoroethylidene)-4,4,9,12,16-pentamethyl-3-oxapentacyclo[11.7.0.02,6.07,12.016,20]icosane.
What is the SMILES notation for (2S,6R,9S,12S,16S,17E)-17-(1-fluoroethylidene)-4,4,9,12,16-pentamethyl-3-oxapentacyclo[11.7.0.02,6.07,12.016,20]icosane?
The canonical SMILES for (2S,6R,9S,12S,16S,17E)-17-(1-fluoroethylidene)-4,4,9,12,16-pentamethyl-3-oxapentacyclo[11.7.0.02,6.07,12.016,20]icosane is C/C(F)=C1/CCC2C3C(CC[C@]12C)[C@@]1(C)CC[C@H](C)CC1[C@H]1CC(C)(C)O[C@H]31.
What is the InChIKey of (2S,6R,9S,12S,16S,17E)-17-(1-fluoroethylidene)-4,4,9,12,16-pentamethyl-3-oxapentacyclo[11.7.0.02,6.07,12.016,20]icosane?
The InChIKey is XMEJRHCGCFAXIU-RDDDJCCBSA-N. The full InChI is InChI=1S/C26H41FO/c1-15-9-11-26(6)20-10-12-25(5)18(16(2)27)7-8-19(25)22(20)23-17(21(26)13-15)14-24(3,4)28-23/h15,17,19-23H,7-14H2,1-6H3/b18-16+/t15-,17+,19?,20?,21?,22?,23-,25+,26+/m0/s1.
What are the key properties of (2S,6R,9S,12S,16S,17E)-17-(1-fluoroethylidene)-4,4,9,12,16-pentamethyl-3-oxapentacyclo[11.7.0.02,6.07,12.016,20]icosane?
(2S,6R,9S,12S,16S,17E)-17-(1-fluoroethylidene)-4,4,9,12,16-pentamethyl-3-oxapentacyclo[11.7.0.02,6.07,12.016,20]icosane has a molecular weight of 388.61 g/mol, XLogP of 7.31, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,9S,12S,16S,17E)-17-(1-fluoroethylidene)-4,4,9,12,16-pentamethyl-3-oxapentacyclo[11.7.0.02,6.07,12.016,20]icosane is sourced from PubChem (CID 71216016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).