[2-[(8R,9R,10S,13S,14S,16S,17S)-6-acetyloxy-9-fluoro-10,13,16-trimethyl-3,11-dioxo-17-propanoyloxy-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate

C30H35FO9 — CID 22810951

IUPAC[2-[(8R,9R,10S,13S,14S,16S,17S)-6-acetyloxy-9-fluoro-10,13,16-trimethyl-3,11-dioxo-17-propanoyloxy-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)[C@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3C=C(OC(C)=O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C
InChIInChI=1S/C30H35FO9/c1-7-25(36)38-15-24(35)30(40-26(37)8-2)16(3)11-19-20-13-22(39-17(4)32)21-12-18(33)9-10-27(21,5)29(20,31)23(34)14-28(19,30)6/h9-10,12-13,16,19-20H,7-8,11,14-15H2,1-6H3/t16-,19-,20-,27-,28-,29-,30+/m0/s1
InChIKeyXMFNLBCQXLALSK-XVWZNNGMSA-N
MW558.60 g/mol
LogP3.69
Rot. Bonds7

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

[2-[(8R,9R,10S,13S,14S,16S,17S)-6-acetyloxy-9-fluoro-10,13,16-trimethyl-3,11-dioxo-17-propanoyloxy-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate (PubChem CID 22810951) has the molecular formula C30H35FO9 and a molecular weight of 558.60 g/mol. Its IUPAC name is [2-[(8R,9R,10S,13S,14S,16S,17S)-6-acetyloxy-9-fluoro-10,13,16-trimethyl-3,11-dioxo-17-propanoyloxy-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate.

Molecular Properties

Compound Name[2-[(8R,9R,10S,13S,14S,16S,17S)-6-acetyloxy-9-fluoro-10,13,16-trimethyl-3,11-dioxo-17-propanoyloxy-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
PubChem CID22810951
Molecular FormulaC30H35FO9
Molecular Weight558.60 g/mol
Exact Mass558.23
IUPAC Name[2-[(8R,9R,10S,13S,14S,16S,17S)-6-acetyloxy-9-fluoro-10,13,16-trimethyl-3,11-dioxo-17-propanoyloxy-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)[C@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3C=C(OC(C)=O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C
InChIInChI=1S/C30H35FO9/c1-7-25(36)38-15-24(35)30(40-26(37)8-2)16(3)11-19-20-13-22(39-17(4)32)21-12-18(33)9-10-27(21,5)29(20,31)23(34)14-28(19,30)6/h9-10,12-13,16,19-20H,7-8,11,14-15H2,1-6H3/t16-,19-,20-,27-,28-,29-,30+/m0/s1
InChIKeyXMFNLBCQXLALSK-XVWZNNGMSA-N
XLogP3.69
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.60
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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

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Related Compounds

[2-[(8R,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,17-di(propanoyloxy)-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 70582508
[(8S,9R,10S,13S,14S,16S,17R)-17-(2-bromoacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 101132606
[2-[(7R,8S,9R,10S,11S,13S,14S,16S,17S)-7-bromo-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 22806064
[(8S,9R,10S,11S,13S,14S,16S,17R)-17-[2-(2-ethylsulfanylacetyl)oxyacetyl]-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 14585194
[(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] butanoate;propanoic acid
CID 66601293
[(9R,10S,11S,13S,16S,17R)-17-(2-carboxyoxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 131698441
[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,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 21700
[2-[(8S,9S,10S,13S,14S,17S)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 129010238
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 87063840
[2-[(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-acetyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;[(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate;[(8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate;[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 173127020
[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2,3,3,3-pentadeuteriopropanoate
CID 75125711

Frequently Asked Questions

What is the IUPAC name of [2-[(8R,9R,10S,13S,14S,16S,17S)-6-acetyloxy-9-fluoro-10,13,16-trimethyl-3,11-dioxo-17-propanoyloxy-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?
The IUPAC name of [2-[(8R,9R,10S,13S,14S,16S,17S)-6-acetyloxy-9-fluoro-10,13,16-trimethyl-3,11-dioxo-17-propanoyloxy-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate (CID 22810951) is [2-[(8R,9R,10S,13S,14S,16S,17S)-6-acetyloxy-9-fluoro-10,13,16-trimethyl-3,11-dioxo-17-propanoyloxy-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate.
What is the SMILES notation for [2-[(8R,9R,10S,13S,14S,16S,17S)-6-acetyloxy-9-fluoro-10,13,16-trimethyl-3,11-dioxo-17-propanoyloxy-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?
The canonical SMILES for [2-[(8R,9R,10S,13S,14S,16S,17S)-6-acetyloxy-9-fluoro-10,13,16-trimethyl-3,11-dioxo-17-propanoyloxy-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate is CCC(=O)OCC(=O)[C@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3C=C(OC(C)=O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C.
What is the InChIKey of [2-[(8R,9R,10S,13S,14S,16S,17S)-6-acetyloxy-9-fluoro-10,13,16-trimethyl-3,11-dioxo-17-propanoyloxy-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?
The InChIKey is XMFNLBCQXLALSK-XVWZNNGMSA-N. The full InChI is InChI=1S/C30H35FO9/c1-7-25(36)38-15-24(35)30(40-26(37)8-2)16(3)11-19-20-13-22(39-17(4)32)21-12-18(33)9-10-27(21,5)29(20,31)23(34)14-28(19,30)6/h9-10,12-13,16,19-20H,7-8,11,14-15H2,1-6H3/t16-,19-,20-,27-,28-,29-,30+/m0/s1.
What are the key properties of [2-[(8R,9R,10S,13S,14S,16S,17S)-6-acetyloxy-9-fluoro-10,13,16-trimethyl-3,11-dioxo-17-propanoyloxy-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?
[2-[(8R,9R,10S,13S,14S,16S,17S)-6-acetyloxy-9-fluoro-10,13,16-trimethyl-3,11-dioxo-17-propanoyloxy-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate has a molecular weight of 558.60 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8R,9R,10S,13S,14S,16S,17S)-6-acetyloxy-9-fluoro-10,13,16-trimethyl-3,11-dioxo-17-propanoyloxy-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate is sourced from PubChem (CID 22810951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).