[(8R,9S,13S,14S,17R)-17-[(Z)-2-(4-fluorophenyl)ethenyl]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate

C28H31FO3 — CID 11384993

IUPAC[(8R,9S,13S,14S,17R)-17-[(Z)-2-(4-fluorophenyl)ethenyl]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)/C=C\c1ccc(F)cc1
InChIInChI=1S/C28H31FO3/c1-18(30)32-22-8-10-23-20(17-22)5-9-25-24(23)12-14-27(2)26(25)13-16-28(27,31)15-11-19-3-6-21(29)7-4-19/h3-4,6-8,10-11,15,17,24-26,31H,5,9,12-14,16H2,1-2H3/b15-11-/t24-,25-,26+,27+,28+/m1/s1
InChIKeyWZWAMZJZXGNGCE-NJHOLIOHSA-N
MW434.55 g/mol
LogP6.05
Rot. Bonds3

About [(8R,9S,13S,14S,17R)-17-[(Z)-2-(4-fluorophenyl)ethenyl]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate

[(8R,9S,13S,14S,17R)-17-[(Z)-2-(4-fluorophenyl)ethenyl]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 11384993) has the molecular formula C28H31FO3 and a molecular weight of 434.55 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17R)-17-[(Z)-2-(4-fluorophenyl)ethenyl]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(8R,9S,13S,14S,17R)-17-[(Z)-2-(4-fluorophenyl)ethenyl]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID11384993
Molecular FormulaC28H31FO3
Molecular Weight434.55 g/mol
Exact Mass434.23
IUPAC Name[(8R,9S,13S,14S,17R)-17-[(Z)-2-(4-fluorophenyl)ethenyl]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)/C=C\c1ccc(F)cc1
InChIInChI=1S/C28H31FO3/c1-18(30)32-22-8-10-23-20(17-22)5-9-25-24(23)12-14-27(2)26(25)13-16-28(27,31)15-11-19-3-6-21(29)7-4-19/h3-4,6-8,10-11,15,17,24-26,31H,5,9,12-14,16H2,1-2H3/b15-11-/t24-,25-,26+,27+,28+/m1/s1
InChIKeyWZWAMZJZXGNGCE-NJHOLIOHSA-N
XLogP6.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.55
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(8R,9S,13S,14S,17R)-17-[(Z)-2-(4-fluorophenyl)ethenyl]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(8S,9S,13S,14S,17S)-17-(4-fluorophenyl)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 174178372
[(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22790936
[(8R,9S,13S,14S,17S)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 13486014
[(8'R,9'R,13'S,14'R)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl] acetate
CID 11873015
[(8S,9S,13S,14S,17S)-13,17-dimethyl-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 174178364
(8R,9S,13S,14S,17R)-3-methoxy-13-methyl-17-[(E)-prop-1-enyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 167581526
[(13S,17R)-17-hydroxy-13-methyl-17-[(E)-2-[5-[(4-methylphenyl)sulfonyloxymethyl]-2-(trifluoromethyl)phenyl]ethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 59757736
[(8R,9R,13S,14S,17R)-17-acetyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 7076037
(13S,17R)-13-methyl-17-[(E)-2-thiophen-3-ylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 56950657
(8R,9S,13S,14S,17R)-17-[(E)-2-(6-chloro-3-pyridinyl)ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 10873278
(8R,9S,13S,14S,17S)-17-(2-iodoethenyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 57136234
bis[(13S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] but-2-enedioate
CID 91348249

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,17R)-17-[(Z)-2-(4-fluorophenyl)ethenyl]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(8R,9S,13S,14S,17R)-17-[(Z)-2-(4-fluorophenyl)ethenyl]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate (CID 11384993) is [(8R,9S,13S,14S,17R)-17-[(Z)-2-(4-fluorophenyl)ethenyl]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(8R,9S,13S,14S,17R)-17-[(Z)-2-(4-fluorophenyl)ethenyl]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(8R,9S,13S,14S,17R)-17-[(Z)-2-(4-fluorophenyl)ethenyl]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)/C=C\c1ccc(F)cc1.
What is the InChIKey of [(8R,9S,13S,14S,17R)-17-[(Z)-2-(4-fluorophenyl)ethenyl]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is WZWAMZJZXGNGCE-NJHOLIOHSA-N. The full InChI is InChI=1S/C28H31FO3/c1-18(30)32-22-8-10-23-20(17-22)5-9-25-24(23)12-14-27(2)26(25)13-16-28(27,31)15-11-19-3-6-21(29)7-4-19/h3-4,6-8,10-11,15,17,24-26,31H,5,9,12-14,16H2,1-2H3/b15-11-/t24-,25-,26+,27+,28+/m1/s1.
What are the key properties of [(8R,9S,13S,14S,17R)-17-[(Z)-2-(4-fluorophenyl)ethenyl]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
[(8R,9S,13S,14S,17R)-17-[(Z)-2-(4-fluorophenyl)ethenyl]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 434.55 g/mol, XLogP of 6.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S,17R)-17-[(Z)-2-(4-fluorophenyl)ethenyl]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 11384993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).