[2-[10,13-dimethyl-16-methylidene-3-oxo-11,17-bis[(2,2,2-trifluoroacetyl)oxy]-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2,2-trifluoroacetate

C28H27F9O8 — CID 629620

IUPAC[2-[10,13-dimethyl-16-methylidene-3-oxo-11,17-bis[(2,2,2-trifluoroacetyl)oxy]-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESC=C1CC2C3CCC4=CC(=O)CCC4(C)C3C(OC(=O)C(F)(F)F)CC2(C)C1(OC(=O)C(F)(F)F)C(=O)COC(=O)C(F)(F)F
InChIInChI=1S/C28H27F9O8/c1-12-8-16-15-5-4-13-9-14(38)6-7-23(13,2)19(15)17(44-21(41)27(32,33)34)10-24(16,3)25(12,45-22(42)28(35,36)37)18(39)11-43-20(40)26(29,30)31/h9,15-17,19H,1,4-8,10-11H2,2-3H3
InChIKeyDGOKYLOXWDTFPN-UHFFFAOYSA-N
MW662.50 g/mol
LogP5.29
Rot. Bonds5

About [2-[10,13-dimethyl-16-methylidene-3-oxo-11,17-bis[(2,2,2-trifluoroacetyl)oxy]-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2,2-trifluoroacetate

[2-[10,13-dimethyl-16-methylidene-3-oxo-11,17-bis[(2,2,2-trifluoroacetyl)oxy]-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 629620) has the molecular formula C28H27F9O8 and a molecular weight of 662.50 g/mol. Its IUPAC name is [2-[10,13-dimethyl-16-methylidene-3-oxo-11,17-bis[(2,2,2-trifluoroacetyl)oxy]-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[10,13-dimethyl-16-methylidene-3-oxo-11,17-bis[(2,2,2-trifluoroacetyl)oxy]-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2,2-trifluoroacetate
PubChem CID629620
Molecular FormulaC28H27F9O8
Molecular Weight662.50 g/mol
Exact Mass662.16
IUPAC Name[2-[10,13-dimethyl-16-methylidene-3-oxo-11,17-bis[(2,2,2-trifluoroacetyl)oxy]-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESC=C1CC2C3CCC4=CC(=O)CCC4(C)C3C(OC(=O)C(F)(F)F)CC2(C)C1(OC(=O)C(F)(F)F)C(=O)COC(=O)C(F)(F)F
InChIInChI=1S/C28H27F9O8/c1-12-8-16-15-5-4-13-9-14(38)6-7-23(13,2)19(15)17(44-21(41)27(32,33)34)10-24(16,3)25(12,45-22(42)28(35,36)37)18(39)11-43-20(40)26(29,30)31/h9,15-17,19H,1,4-8,10-11H2,2-3H3
InChIKeyDGOKYLOXWDTFPN-UHFFFAOYSA-N
XLogP5.29
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.50
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[10,13-dimethyl-16-methylidene-3-oxo-11,17-bis[(2,2,2-trifluoroacetyl)oxy]-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

[17-(2-acetyloxyacetyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl] 2,2,2-trifluoroacetate
CID 3885518
chloromethyl (8S,9R,10R,13S,14S)-10,13-dimethyl-17-(methylsulfanylmethoxy)-3-oxo-11-(2,2,2-trifluoroacetyl)oxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 67855510
CID 124898168
CID 124898168
[(8S,9R,10R,11R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
CID 162842520
[(10R,13S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-15-yl] 2,2-dimethylpropanoate
CID 70807667
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 22793160
(8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-(2-prop-1-en-2-yloxyacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 159561832
[2-[(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 13013956
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 67413983
[(8S,9S,10R,11S,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-11-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 23622613
[(10R,13S,17R)-17-acetyl-10,13-dimethyl-16-methylidene-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 45357921
[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,11,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 172970555

Frequently Asked Questions

What is the IUPAC name of [2-[10,13-dimethyl-16-methylidene-3-oxo-11,17-bis[(2,2,2-trifluoroacetyl)oxy]-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[10,13-dimethyl-16-methylidene-3-oxo-11,17-bis[(2,2,2-trifluoroacetyl)oxy]-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2,2-trifluoroacetate (CID 629620) is [2-[10,13-dimethyl-16-methylidene-3-oxo-11,17-bis[(2,2,2-trifluoroacetyl)oxy]-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[10,13-dimethyl-16-methylidene-3-oxo-11,17-bis[(2,2,2-trifluoroacetyl)oxy]-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[10,13-dimethyl-16-methylidene-3-oxo-11,17-bis[(2,2,2-trifluoroacetyl)oxy]-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2,2-trifluoroacetate is C=C1CC2C3CCC4=CC(=O)CCC4(C)C3C(OC(=O)C(F)(F)F)CC2(C)C1(OC(=O)C(F)(F)F)C(=O)COC(=O)C(F)(F)F.
What is the InChIKey of [2-[10,13-dimethyl-16-methylidene-3-oxo-11,17-bis[(2,2,2-trifluoroacetyl)oxy]-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2,2-trifluoroacetate?
The InChIKey is DGOKYLOXWDTFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F9O8/c1-12-8-16-15-5-4-13-9-14(38)6-7-23(13,2)19(15)17(44-21(41)27(32,33)34)10-24(16,3)25(12,45-22(42)28(35,36)37)18(39)11-43-20(40)26(29,30)31/h9,15-17,19H,1,4-8,10-11H2,2-3H3.
What are the key properties of [2-[10,13-dimethyl-16-methylidene-3-oxo-11,17-bis[(2,2,2-trifluoroacetyl)oxy]-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2,2-trifluoroacetate?
[2-[10,13-dimethyl-16-methylidene-3-oxo-11,17-bis[(2,2,2-trifluoroacetyl)oxy]-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 662.50 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[10,13-dimethyl-16-methylidene-3-oxo-11,17-bis[(2,2,2-trifluoroacetyl)oxy]-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 629620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).