(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

C32H51FO2 — CID 171643123

IUPAC(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
SMILESCC.C[C@H](C(O)CF)C1CCC2[C@@H]3CC[C@@H]4CC(OCc5ccccc5)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C30H45FO2.C2H6/c1-20(28(32)18-31)25-11-12-26-24-10-9-22-17-23(33-19-21-7-5-4-6-8-21)13-15-29(22,2)27(24)14-16-30(25,26)3;1-2/h4-8,20,22-28,32H,9-19H2,1-3H3;1-2H3/t20-,22+,23?,24-,25?,26?,27?,28?,29-,30+;/m0./s1
InChIKeyIIUABJSJOALVLB-UGBAAKPNSA-N
MW486.76 g/mol
LogP8.22
Rot. Bonds6

About (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

(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 (PubChem CID 171643123) has the molecular formula C32H51FO2 and a molecular weight of 486.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171643123
Molecular FormulaC32H51FO2
Molecular Weight486.76 g/mol
Exact Mass486.39
IUPAC Name(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
SMILESCC.C[C@H](C(O)CF)C1CCC2[C@@H]3CC[C@@H]4CC(OCc5ccccc5)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C30H45FO2.C2H6/c1-20(28(32)18-31)25-11-12-26-24-10-9-22-17-23(33-19-21-7-5-4-6-8-21)13-15-29(22,2)27(24)14-16-30(25,26)3;1-2/h4-8,20,22-28,32H,9-19H2,1-3H3;1-2H3/t20-,22+,23?,24-,25?,26?,27?,28?,29-,30+;/m0./s1
InChIKeyIIUABJSJOALVLB-UGBAAKPNSA-N
XLogP8.22
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.76
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

(3S,5S,8S,9S,10S,13S,14R,17S)-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-ol
CID 11868913
(3S,5R,8S,9R,10S,13S,14S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 163042279
(3S,5S,10S,13S)-10,13-dimethyl-3-phenylmethoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 2754169
methyl (4R)-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(2-phenylmethoxyethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 141021760
(3R,5S,8S,9S,10S,11R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-phenylmethoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol
CID 11167846
5-[[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]benzene-1,3-diamine
CID 141204696
(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoic acid;(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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-piperidin-1-ylpentan-1-one;piperidine
CID 159719529
(2S,3R,4R,5S,6S)-2-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 11072833
(2R,3R,4R,5S,6S)-2-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 11115458
(2R,3S,4R,5R,6S)-2-[[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 10417917
17-[4-(4-fluorophenyl)-3-hydroxybutan-2-yl]-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 145304047
[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triphenylphosphanium
CID 10033002

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC.C[C@H](C(O)CF)C1CCC2[C@@H]3CC[C@@H]4CC(OCc5ccccc5)CC[C@]4(C)C3CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is IIUABJSJOALVLB-UGBAAKPNSA-N. The full InChI is InChI=1S/C30H45FO2.C2H6/c1-20(28(32)18-31)25-11-12-26-24-10-9-22-17-23(33-19-21-7-5-4-6-8-21)13-15-29(22,2)27(24)14-16-30(25,26)3;1-2/h4-8,20,22-28,32H,9-19H2,1-3H3;1-2H3/t20-,22+,23?,24-,25?,26?,27?,28?,29-,30+;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 486.76 g/mol, XLogP of 8.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171643123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).