[(8R,9S,10R,13S,14S,16R,17R)-3-ethoxy-6-fluoro-10,13,16-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-acetyloxypropanoate

C27H39FO5 — CID 22810598

IUPAC[(8R,9S,10R,13S,14S,16R,17R)-3-ethoxy-6-fluoro-10,13,16-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-acetyloxypropanoate
SMILESCCOC1=CC2=C(F)C[C@H]3[C@@H]4C[C@@H](C)[C@@H](OC(=O)CCOC(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1
InChIInChI=1S/C27H39FO5/c1-6-31-18-7-10-26(4)20-8-11-27(5)21(19(20)15-23(28)22(26)14-18)13-16(2)25(27)33-24(30)9-12-32-17(3)29/h14,16,19-21,25H,6-13,15H2,1-5H3/t16-,19-,20+,21+,25-,26-,27+/m1/s1
InChIKeyWOGYIQLPLDCMSJ-ZGOMMRBQSA-N
MW462.60 g/mol
LogP5.89
Rot. Bonds6

About [(8R,9S,10R,13S,14S,16R,17R)-3-ethoxy-6-fluoro-10,13,16-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-acetyloxypropanoate

[(8R,9S,10R,13S,14S,16R,17R)-3-ethoxy-6-fluoro-10,13,16-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-acetyloxypropanoate (PubChem CID 22810598) has the molecular formula C27H39FO5 and a molecular weight of 462.60 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,16R,17R)-3-ethoxy-6-fluoro-10,13,16-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-acetyloxypropanoate.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S,16R,17R)-3-ethoxy-6-fluoro-10,13,16-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-acetyloxypropanoate
PubChem CID22810598
Molecular FormulaC27H39FO5
Molecular Weight462.60 g/mol
Exact Mass462.28
IUPAC Name[(8R,9S,10R,13S,14S,16R,17R)-3-ethoxy-6-fluoro-10,13,16-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-acetyloxypropanoate
SMILESCCOC1=CC2=C(F)C[C@H]3[C@@H]4C[C@@H](C)[C@@H](OC(=O)CCOC(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1
InChIInChI=1S/C27H39FO5/c1-6-31-18-7-10-26(4)20-8-11-27(5)21(19(20)15-23(28)22(26)14-18)13-16(2)25(27)33-24(30)9-12-32-17(3)29/h14,16,19-21,25H,6-13,15H2,1-5H3/t16-,19-,20+,21+,25-,26-,27+/m1/s1
InChIKeyWOGYIQLPLDCMSJ-ZGOMMRBQSA-N
XLogP5.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.60
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(8R,9S,10R,13S,14S,16R,17R)-3-ethoxy-6-fluoro-10,13,16-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-acetyloxypropanoate with MolForge

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Related Compounds

1-[(8S,9S,10R,13S,14S,16R,17S)-3-ethoxy-6,10,13,16-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 154195409
[(10R,13S,17R)-17-acetyl-3-ethoxy-10,13-dimethyl-6-(trifluoromethyl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 171035083
[(8S,9S,10R,13S,14S,16R,17R)-10,13,16-trimethyl-1,3-dioxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 123862203
[(2S)-2-[(17R)-3-ethoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate
CID 137428917
[(8R,9S,10S,13S,14S,16R,17R)-2-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 66613375
(8S,9S,10R,13S,14S,16R,17S)-17-acetyl-10,13,16-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 15858957
[(8R,9S,10R,13S,14S,15S)-3-ethoxy-10,13-dimethyl-17-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-15-yl] acetate
CID 68560180
3-(3-ethoxy-6-ethyl-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-fluoropyridine
CID 77405311
[(8S,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] butanoate
CID 57134646
[2-[(8S,9S,10R,13S,14S,16R,17S)-6-fluoro-10,13,16-trimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70583426
3-ethoxy-10,13-dimethyl-6-(triazol-1-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 77405776
(8R,9R,10R,13S,14R,16R,17S)-17-acetyl-10,13,16-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163135633

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S,16R,17R)-3-ethoxy-6-fluoro-10,13,16-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-acetyloxypropanoate?
The IUPAC name of [(8R,9S,10R,13S,14S,16R,17R)-3-ethoxy-6-fluoro-10,13,16-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-acetyloxypropanoate (CID 22810598) is [(8R,9S,10R,13S,14S,16R,17R)-3-ethoxy-6-fluoro-10,13,16-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-acetyloxypropanoate.
What is the SMILES notation for [(8R,9S,10R,13S,14S,16R,17R)-3-ethoxy-6-fluoro-10,13,16-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-acetyloxypropanoate?
The canonical SMILES for [(8R,9S,10R,13S,14S,16R,17R)-3-ethoxy-6-fluoro-10,13,16-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-acetyloxypropanoate is CCOC1=CC2=C(F)C[C@H]3[C@@H]4C[C@@H](C)[C@@H](OC(=O)CCOC(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1.
What is the InChIKey of [(8R,9S,10R,13S,14S,16R,17R)-3-ethoxy-6-fluoro-10,13,16-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-acetyloxypropanoate?
The InChIKey is WOGYIQLPLDCMSJ-ZGOMMRBQSA-N. The full InChI is InChI=1S/C27H39FO5/c1-6-31-18-7-10-26(4)20-8-11-27(5)21(19(20)15-23(28)22(26)14-18)13-16(2)25(27)33-24(30)9-12-32-17(3)29/h14,16,19-21,25H,6-13,15H2,1-5H3/t16-,19-,20+,21+,25-,26-,27+/m1/s1.
What are the key properties of [(8R,9S,10R,13S,14S,16R,17R)-3-ethoxy-6-fluoro-10,13,16-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-acetyloxypropanoate?
[(8R,9S,10R,13S,14S,16R,17R)-3-ethoxy-6-fluoro-10,13,16-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-acetyloxypropanoate has a molecular weight of 462.60 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13S,14S,16R,17R)-3-ethoxy-6-fluoro-10,13,16-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-acetyloxypropanoate is sourced from PubChem (CID 22810598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).