[2-[(8S,9R,10S,13S,14S,16S,17R)-9-fluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C24H29FO6 — CID 18594268

IUPAC[2-[(8S,9R,10S,13S,14S,16S,17R)-9-fluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C
InChIInChI=1S/C24H29FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h5-6,10,13,17-18,30H,7-9,11-12H2,1-4H3/t13-,17-,18-,21-,22-,23-,24-/m0/s1
InChIKeyDLVTWXSNWWBEEO-AVOSJSIYSA-N
MW432.49 g/mol
LogP2.67
Rot. Bonds3

About [2-[(8S,9R,10S,13S,14S,16S,17R)-9-fluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[(8S,9R,10S,13S,14S,16S,17R)-9-fluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 18594268) has the molecular formula C24H29FO6 and a molecular weight of 432.49 g/mol. Its IUPAC name is [2-[(8S,9R,10S,13S,14S,16S,17R)-9-fluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(8S,9R,10S,13S,14S,16S,17R)-9-fluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID18594268
Molecular FormulaC24H29FO6
Molecular Weight432.49 g/mol
Exact Mass432.19
IUPAC Name[2-[(8S,9R,10S,13S,14S,16S,17R)-9-fluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C
InChIInChI=1S/C24H29FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h5-6,10,13,17-18,30H,7-9,11-12H2,1-4H3/t13-,17-,18-,21-,22-,23-,24-/m0/s1
InChIKeyDLVTWXSNWWBEEO-AVOSJSIYSA-N
XLogP2.67
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(8S,9R,10S,13S,14S,16S,17R)-9-fluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

[2-[(8S,9R,10S,13S,14S,16R,17S)-16-acetyloxy-9-fluoro-17-hydroxy-10,13-dimethyl-3,11-dioxo-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 22806117
[2-[(8S,9R,10S,13S,14S,16S,17R)-9,17-dihydroxy-10,13,16-trimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 15126724
[2-(9-fluoro-17-hydroxy-10,13-dimethyl-3,11-dioxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 15595706
[(8R,9R,10S,13S,14S,17R)-9-fluoro-17-(2-fluoroacetyl)-17-hydroxy-10,13,16-trimethyl-6-methylsulfonyloxy-3,11-dioxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-7-yl] methanesulfonate
CID 88833666
[(6S,7R,8R,9R,10S,13S,14S,16S,17R)-9-fluoro-17-(2-fluoroacetyl)-17-hydroxy-10,13,16-trimethyl-6-methylsulfonyloxy-3,11-dioxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-7-yl] methanesulfonate
CID 18594212
[2-[(8S,9S,10R,11S,13S,14S,16R,17R)-16-ethyl-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 18594068
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
[2-[(2S,10S,11S,13R,14R,15S)-14-hydroxy-2,13,15-trimethyl-5-oxo-3,4-ditritio-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] acetate
CID 10319969

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9R,10S,13S,14S,16S,17R)-9-fluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(8S,9R,10S,13S,14S,16S,17R)-9-fluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 18594268) is [2-[(8S,9R,10S,13S,14S,16S,17R)-9-fluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(8S,9R,10S,13S,14S,16S,17R)-9-fluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(8S,9R,10S,13S,14S,16S,17R)-9-fluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C.
What is the InChIKey of [2-[(8S,9R,10S,13S,14S,16S,17R)-9-fluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The InChIKey is DLVTWXSNWWBEEO-AVOSJSIYSA-N. The full InChI is InChI=1S/C24H29FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h5-6,10,13,17-18,30H,7-9,11-12H2,1-4H3/t13-,17-,18-,21-,22-,23-,24-/m0/s1.
What are the key properties of [2-[(8S,9R,10S,13S,14S,16S,17R)-9-fluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
[2-[(8S,9R,10S,13S,14S,16S,17R)-9-fluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 432.49 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 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)-9-fluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 18594268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).