(8R,9R,10R,13S,14S)-17-(4-fluorophenyl)-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxamide

C27H32FNO2 — CID 91050133

IUPAC(8R,9R,10R,13S,14S)-17-(4-fluorophenyl)-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESC=C1C[C@@H]2[C@@H](CC[C@@]3(C)[C@H]2CCC3(C(N)=O)c2ccc(F)cc2)[C@@]2(C)CCC(=O)C=C12
InChIInChI=1S/C27H32FNO2/c1-16-14-20-21(25(2)11-8-19(30)15-23(16)25)9-12-26(3)22(20)10-13-27(26,24(29)31)17-4-6-18(28)7-5-17/h4-7,15,20-22H,1,8-14H2,2-3H3,(H2,29,31)/t20-,21-,22+,25-,26+,27?/m1/s1
InChIKeyCNMJXEYGKDVERR-YQJFTHBMSA-N
MW421.56 g/mol
LogP5.25
Rot. Bonds2

About (8R,9R,10R,13S,14S)-17-(4-fluorophenyl)-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxamide

(8R,9R,10R,13S,14S)-17-(4-fluorophenyl)-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 91050133) has the molecular formula C27H32FNO2 and a molecular weight of 421.56 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-17-(4-fluorophenyl)-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-17-(4-fluorophenyl)-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxamide
PubChem CID91050133
Molecular FormulaC27H32FNO2
Molecular Weight421.56 g/mol
Exact Mass421.24
IUPAC Name(8R,9R,10R,13S,14S)-17-(4-fluorophenyl)-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESC=C1C[C@@H]2[C@@H](CC[C@@]3(C)[C@H]2CCC3(C(N)=O)c2ccc(F)cc2)[C@@]2(C)CCC(=O)C=C12
InChIInChI=1S/C27H32FNO2/c1-16-14-20-21(25(2)11-8-19(30)15-23(16)25)9-12-26(3)22(20)10-13-27(26,24(29)31)17-4-6-18(28)7-5-17/h4-7,15,20-22H,1,8-14H2,2-3H3,(H2,29,31)/t20-,21-,22+,25-,26+,27?/m1/s1
InChIKeyCNMJXEYGKDVERR-YQJFTHBMSA-N
XLogP5.25
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.56
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8R,9R,10R,13S,14S)-17-(4-fluorophenyl)-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxamide with MolForge

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Related Compounds

(8R,9S,10R,13S,14R,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 11872534
(8S,9R,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 11871384
[(8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-6-methylidene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 12951781
[(10R,13S,17R)-17-acetyl-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 25154465
6,6,9,13-tetramethyl-19-methylidene-8-[(E)-3-phenylprop-2-enoyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 6163881
(10R,13S)-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione;(10R,13S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione
CID 158518420
[(8R,9R,10R,13S,14S,17R)-17-acetyl-6-(dibromomethylidene)-10,13-dimethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 50986310
(1R,8R,9S,10R,13S,14S)-1-ethyl-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 18631090
[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-6-methylidene-2,3-dioxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] nitrate
CID 70537707
17-hydroxy-17-(2-hydroxyethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 53461854
(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11869585
(10R)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 66613097

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-17-(4-fluorophenyl)-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxamide?
The IUPAC name of (8R,9R,10R,13S,14S)-17-(4-fluorophenyl)-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 91050133) is (8R,9R,10R,13S,14S)-17-(4-fluorophenyl)-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxamide.
What is the SMILES notation for (8R,9R,10R,13S,14S)-17-(4-fluorophenyl)-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxamide?
The canonical SMILES for (8R,9R,10R,13S,14S)-17-(4-fluorophenyl)-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxamide is C=C1C[C@@H]2[C@@H](CC[C@@]3(C)[C@H]2CCC3(C(N)=O)c2ccc(F)cc2)[C@@]2(C)CCC(=O)C=C12.
What is the InChIKey of (8R,9R,10R,13S,14S)-17-(4-fluorophenyl)-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxamide?
The InChIKey is CNMJXEYGKDVERR-YQJFTHBMSA-N. The full InChI is InChI=1S/C27H32FNO2/c1-16-14-20-21(25(2)11-8-19(30)15-23(16)25)9-12-26(3)22(20)10-13-27(26,24(29)31)17-4-6-18(28)7-5-17/h4-7,15,20-22H,1,8-14H2,2-3H3,(H2,29,31)/t20-,21-,22+,25-,26+,27?/m1/s1.
What are the key properties of (8R,9R,10R,13S,14S)-17-(4-fluorophenyl)-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxamide?
(8R,9R,10R,13S,14S)-17-(4-fluorophenyl)-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 421.56 g/mol, XLogP of 5.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-17-(4-fluorophenyl)-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 91050133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).