1-[(5S)-17-benzyl-3-fluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanol

C28H41FO — CID 129162666

IUPAC1-[(5S)-17-benzyl-3-fluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanol
SMILESCC(O)C1(Cc2ccccc2)CCC2C3CC[C@H]4CC(F)CCC4(C)C3CCC21C
InChIInChI=1S/C28H41FO/c1-19(30)28(18-20-7-5-4-6-8-20)16-13-25-23-10-9-21-17-22(29)11-14-26(21,2)24(23)12-15-27(25,28)3/h4-8,19,21-25,30H,9-18H2,1-3H3/t19?,21-,22?,23?,24?,25?,26?,27?,28?/m0/s1
InChIKeyKUQMSNNIAQSIKV-PBIURNHBSA-N
MW412.63 g/mol
LogP6.98
Rot. Bonds3

About 1-[(5S)-17-benzyl-3-fluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanol

1-[(5S)-17-benzyl-3-fluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanol (PubChem CID 129162666) has the molecular formula C28H41FO and a molecular weight of 412.63 g/mol. Its IUPAC name is 1-[(5S)-17-benzyl-3-fluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanol.

Molecular Properties

Compound Name1-[(5S)-17-benzyl-3-fluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanol
PubChem CID129162666
Molecular FormulaC28H41FO
Molecular Weight412.63 g/mol
Exact Mass412.31
IUPAC Name1-[(5S)-17-benzyl-3-fluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanol
SMILESCC(O)C1(Cc2ccccc2)CCC2C3CC[C@H]4CC(F)CCC4(C)C3CCC21C
InChIInChI=1S/C28H41FO/c1-19(30)28(18-20-7-5-4-6-8-20)16-13-25-23-10-9-21-17-22(29)11-14-26(21,2)24(23)12-15-27(25,28)3/h4-8,19,21-25,30H,9-18H2,1-3H3/t19?,21-,22?,23?,24?,25?,26?,27?,28?/m0/s1
InChIKeyKUQMSNNIAQSIKV-PBIURNHBSA-N
XLogP6.98
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.63
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-[(5S)-17-benzyl-3-fluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanol with MolForge

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Related Compounds

(1R,2S,11R,12S,16S)-4-benzyl-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
CID 88760950
(3S,5S,8S,9S,10R,13S,14R,17S)-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 163070095
(3S,5S,8S,9S,10R,13S,14R,17R)-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 163070098
(3R,5R,8R,9S,10S,13S,14S,17S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 99574477
(5S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 117066476
(3S)-3-[(5R,8R,10S,13S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-fluorobutan-2-ol;ethane
CID 171643123
[(3R,5S,8R,9S,10S,13S,14S,17S)-10,13,17-trimethyl-17-(2-phenylethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99566323
(1R,2S,11R,12S,16S)-6-benzyl-2,15,16-trimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
CID 88762503
(10S,13R)-17-(2-hydroxy-4-phenylbutyl)-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 170098332
[(3S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99566410
[(3R,5R,8R,9S,10R,13R,14R,17S)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11867935
[(3S,5R,8S,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-17-(2-phenylethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162813555

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-17-benzyl-3-fluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanol?
The IUPAC name of 1-[(5S)-17-benzyl-3-fluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanol (CID 129162666) is 1-[(5S)-17-benzyl-3-fluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanol.
What is the SMILES notation for 1-[(5S)-17-benzyl-3-fluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanol?
The canonical SMILES for 1-[(5S)-17-benzyl-3-fluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanol is CC(O)C1(Cc2ccccc2)CCC2C3CC[C@H]4CC(F)CCC4(C)C3CCC21C.
What is the InChIKey of 1-[(5S)-17-benzyl-3-fluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanol?
The InChIKey is KUQMSNNIAQSIKV-PBIURNHBSA-N. The full InChI is InChI=1S/C28H41FO/c1-19(30)28(18-20-7-5-4-6-8-20)16-13-25-23-10-9-21-17-22(29)11-14-26(21,2)24(23)12-15-27(25,28)3/h4-8,19,21-25,30H,9-18H2,1-3H3/t19?,21-,22?,23?,24?,25?,26?,27?,28?/m0/s1.
What are the key properties of 1-[(5S)-17-benzyl-3-fluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanol?
1-[(5S)-17-benzyl-3-fluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanol has a molecular weight of 412.63 g/mol, XLogP of 6.98, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-17-benzyl-3-fluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanol is sourced from PubChem (CID 129162666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).