[2-[(8S,9R,10S,13S,14S,16S,17R)-17-acetyloxy-9-fluoro-10,13,16-trimethyl-3-oxo-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C26H31FO6 — CID 67710680

IUPAC[2-[(8S,9R,10S,13S,14S,16S,17R)-17-acetyloxy-9-fluoro-10,13,16-trimethyl-3-oxo-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C=C[C@@]21C
InChIInChI=1S/C26H31FO6/c1-15-12-21-20-7-6-18-13-19(30)8-9-23(18,4)25(20,27)11-10-24(21,5)26(15,33-17(3)29)22(31)14-32-16(2)28/h8-11,13,15,20-21H,6-7,12,14H2,1-5H3/t15-,20-,21-,23-,24-,25+,26-/m0/s1
InChIKeyUKMWWXAVHMQESP-VAGFXLEVSA-N
MW458.53 g/mol
LogP3.84
Rot. Bonds4

About [2-[(8S,9R,10S,13S,14S,16S,17R)-17-acetyloxy-9-fluoro-10,13,16-trimethyl-3-oxo-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[(8S,9R,10S,13S,14S,16S,17R)-17-acetyloxy-9-fluoro-10,13,16-trimethyl-3-oxo-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 67710680) has the molecular formula C26H31FO6 and a molecular weight of 458.53 g/mol. Its IUPAC name is [2-[(8S,9R,10S,13S,14S,16S,17R)-17-acetyloxy-9-fluoro-10,13,16-trimethyl-3-oxo-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(8S,9R,10S,13S,14S,16S,17R)-17-acetyloxy-9-fluoro-10,13,16-trimethyl-3-oxo-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID67710680
Molecular FormulaC26H31FO6
Molecular Weight458.53 g/mol
Exact Mass458.21
IUPAC Name[2-[(8S,9R,10S,13S,14S,16S,17R)-17-acetyloxy-9-fluoro-10,13,16-trimethyl-3-oxo-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C=C[C@@]21C
InChIInChI=1S/C26H31FO6/c1-15-12-21-20-7-6-18-13-19(30)8-9-23(18,4)25(20,27)11-10-24(21,5)26(15,33-17(3)29)22(31)14-32-16(2)28/h8-11,13,15,20-21H,6-7,12,14H2,1-5H3/t15-,20-,21-,23-,24-,25+,26-/m0/s1
InChIKeyUKMWWXAVHMQESP-VAGFXLEVSA-N
XLogP3.84
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[(8S,9R,10S,13S,14S,16S,17R)-17-acetyloxy-9-fluoro-10,13,16-trimethyl-3-oxo-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

[2-[(1S,2S,10S,11S,13S,14R,15S,17S)-14-acetyloxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 71300503
(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one
CID 70603309
ethane;[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 123133941
[2-[(8S,9R,10S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 5284539
[2-[(8S,10S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 91365153
[2-[(8S,9S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 12526634
[2-[(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 91884660
[(8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-acetyloxyacetyl)-9-fluoro-10,13,16-trimethyl-3-oxo-11-trimethylsilyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 11479166
[2-(16,17-diacetyloxy-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 59223633
[2-[(10S,11S,13S,16S,17R)-9-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-11-trimethylsilyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 68715539
[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 88801643
[2-[(1S,2S,13S,14R,15S,17R)-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 58752656

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9R,10S,13S,14S,16S,17R)-17-acetyloxy-9-fluoro-10,13,16-trimethyl-3-oxo-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(8S,9R,10S,13S,14S,16S,17R)-17-acetyloxy-9-fluoro-10,13,16-trimethyl-3-oxo-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 67710680) is [2-[(8S,9R,10S,13S,14S,16S,17R)-17-acetyloxy-9-fluoro-10,13,16-trimethyl-3-oxo-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(8S,9R,10S,13S,14S,16S,17R)-17-acetyloxy-9-fluoro-10,13,16-trimethyl-3-oxo-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(8S,9R,10S,13S,14S,16S,17R)-17-acetyloxy-9-fluoro-10,13,16-trimethyl-3-oxo-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C=C[C@@]21C.
What is the InChIKey of [2-[(8S,9R,10S,13S,14S,16S,17R)-17-acetyloxy-9-fluoro-10,13,16-trimethyl-3-oxo-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The InChIKey is UKMWWXAVHMQESP-VAGFXLEVSA-N. The full InChI is InChI=1S/C26H31FO6/c1-15-12-21-20-7-6-18-13-19(30)8-9-23(18,4)25(20,27)11-10-24(21,5)26(15,33-17(3)29)22(31)14-32-16(2)28/h8-11,13,15,20-21H,6-7,12,14H2,1-5H3/t15-,20-,21-,23-,24-,25+,26-/m0/s1.
What are the key properties of [2-[(8S,9R,10S,13S,14S,16S,17R)-17-acetyloxy-9-fluoro-10,13,16-trimethyl-3-oxo-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
[2-[(8S,9R,10S,13S,14S,16S,17R)-17-acetyloxy-9-fluoro-10,13,16-trimethyl-3-oxo-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 458.53 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9R,10S,13S,14S,16S,17R)-17-acetyloxy-9-fluoro-10,13,16-trimethyl-3-oxo-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 67710680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).