[2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C25H35FO7 — CID 70518010

IUPAC[2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCOCO[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)C(O)C[C@@]21C
InChIInChI=1S/C25H35FO7/c1-15(27)32-13-21(30)24(33-14-31-4)10-8-18-19-6-5-16-11-17(28)7-9-22(16,2)25(19,26)20(29)12-23(18,24)3/h11,18-20,29H,5-10,12-14H2,1-4H3/t18-,19-,20?,22-,23-,24-,25-/m0/s1
InChIKeyVKKYESVPWPMAKQ-RFSHAOBYSA-N
MW466.55 g/mol
LogP3.07
Rot. Bonds6

About [2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 70518010) has the molecular formula C25H35FO7 and a molecular weight of 466.55 g/mol. Its IUPAC name is [2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID70518010
Molecular FormulaC25H35FO7
Molecular Weight466.55 g/mol
Exact Mass466.24
IUPAC Name[2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCOCO[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)C(O)C[C@@]21C
InChIInChI=1S/C25H35FO7/c1-15(27)32-13-21(30)24(33-14-31-4)10-8-18-19-6-5-16-11-17(28)7-9-22(16,2)25(19,26)20(29)12-23(18,24)3/h11,18-20,29H,5-10,12-14H2,1-4H3/t18-,19-,20?,22-,23-,24-,25-/m0/s1
InChIKeyVKKYESVPWPMAKQ-RFSHAOBYSA-N
XLogP3.07
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

[2-[(9R,10S,11S,13S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 6710659
17-acetyl-17-[(17-acetyl-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)peroxy]-9-fluoro-11-hydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 155573643
17-acetyl-9-fluoro-11,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 3899565
(8S,9S,10S,11S,13S,14R,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 53315142
(8R,9S,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 163285195
(8S,9R,10S,11S,13S,14S,17S)-9-fluoro-17-(2-fluoroacetyl)-11,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 92531864
(8S,10S,11S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 69042766
9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 3387
[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
(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 59526504
[2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde
CID 87812417
(9R,17S)-9-fluoro-11-hydroxy-10,13,17-trimethyl-17-trimethylsilyloxy-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 6429900

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 70518010) is [2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is COCO[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3CCC4=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,17R)-9-fluoro-11-hydroxy-17-(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The InChIKey is VKKYESVPWPMAKQ-RFSHAOBYSA-N. The full InChI is InChI=1S/C25H35FO7/c1-15(27)32-13-21(30)24(33-14-31-4)10-8-18-19-6-5-16-11-17(28)7-9-22(16,2)25(19,26)20(29)12-23(18,24)3/h11,18-20,29H,5-10,12-14H2,1-4H3/t18-,19-,20?,22-,23-,24-,25-/m0/s1.
What are the key properties of [2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
[2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 466.55 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 70518010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).