[1-acetyloxy-2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate

C26H31FO9 — CID 56638567

IUPAC[1-acetyloxy-2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
SMILESCCC(=O)OC(OC(C)=O)C(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C26H31FO9/c1-5-20(32)36-22(35-13(2)28)21(33)25(34)9-7-15-16-11-18(30)17-10-14(29)6-8-23(17,3)26(16,27)19(31)12-24(15,25)4/h6,8,10,15-16,19,22,31,34H,5,7,9,11-12H2,1-4H3/t15-,16-,19-,22?,23-,24-,25-,26-/m0/s1
InChIKeyINVMOOJHBNLPGK-JNAVCWSXSA-N
MW506.52 g/mol
LogP1.68
Rot. Bonds5

About [1-acetyloxy-2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate

[1-acetyloxy-2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate (PubChem CID 56638567) has the molecular formula C26H31FO9 and a molecular weight of 506.52 g/mol. Its IUPAC name is [1-acetyloxy-2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate.

Molecular Properties

Compound Name[1-acetyloxy-2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
PubChem CID56638567
Molecular FormulaC26H31FO9
Molecular Weight506.52 g/mol
Exact Mass506.20
IUPAC Name[1-acetyloxy-2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
SMILESCCC(=O)OC(OC(C)=O)C(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C26H31FO9/c1-5-20(32)36-22(35-13(2)28)21(33)25(34)9-7-15-16-11-18(30)17-10-14(29)6-8-23(17,3)26(16,27)19(31)12-24(15,25)4/h6,8,10,15-16,19,22,31,34H,5,7,9,11-12H2,1-4H3/t15-,16-,19-,22?,23-,24-,25-,26-/m0/s1
InChIKeyINVMOOJHBNLPGK-JNAVCWSXSA-N
XLogP1.68
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.52
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [1-acetyloxy-2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate with MolForge

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Related Compounds

[(2S)-1-[(8R,9S,10S,11S,13S,14R,17S)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-oxopropan-2-yl] acetate
CID 125034114
(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-[(2S)-2-hydroxypropanoyl]-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 56841872
[2-[(8R,9R,10S,11S,13S,14R,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51397658
[2-[(9R,11S)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 9563
9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-17-propanoyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 90909396
[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 175674351
(8R,9R,10R,11S,13S,14R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124907373
(8S,10S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 54420312
(6S,8R,9S,10S,11S,13S,14R,17S)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124918633
(6R,8R,9R,10S,11S,13R,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 6604245
[(8S,9R,10S,11S,13S,14S,16S,17R)-17-acetyl-9-fluoro-11-hydroxy-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] propyl carbonate
CID 70491752
[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] pentanoate
CID 70583522

Frequently Asked Questions

What is the IUPAC name of [1-acetyloxy-2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?
The IUPAC name of [1-acetyloxy-2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate (CID 56638567) is [1-acetyloxy-2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate.
What is the SMILES notation for [1-acetyloxy-2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?
The canonical SMILES for [1-acetyloxy-2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate is CCC(=O)OC(OC(C)=O)C(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.
What is the InChIKey of [1-acetyloxy-2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?
The InChIKey is INVMOOJHBNLPGK-JNAVCWSXSA-N. The full InChI is InChI=1S/C26H31FO9/c1-5-20(32)36-22(35-13(2)28)21(33)25(34)9-7-15-16-11-18(30)17-10-14(29)6-8-23(17,3)26(16,27)19(31)12-24(15,25)4/h6,8,10,15-16,19,22,31,34H,5,7,9,11-12H2,1-4H3/t15-,16-,19-,22?,23-,24-,25-,26-/m0/s1.
What are the key properties of [1-acetyloxy-2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?
[1-acetyloxy-2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate has a molecular weight of 506.52 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyloxy-2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate is sourced from PubChem (CID 56638567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).