[2-[(7R,8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;[2-[(6S,8S,9S,10R,13S,14S,17S)-6-cyano-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C49H65NO9S — CID 88602200

IUPAC[2-[(7R,8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;[2-[(6S,8S,9S,10R,13S,14S,17S)-6-cyano-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C#N)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3[C@H](SC(C)=O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H34O5S.C24H31NO4/c1-14(26)30-13-21(29)18-5-6-19-23-20(8-10-25(18,19)4)24(3)9-7-17(28)11-16(24)12-22(23)31-15(2)27;1-14(26)29-13-22(28)20-5-4-18-17-10-15(12-25)21-11-16(27)6-8-24(21,3)19(17)7-9-23(18,20)2/h11,18-20,22-23H,5-10,12-13H2,1-4H3;11,15,17-20H,4-10,13H2,1-3H3/t18-,19+,20+,22-,23+,24+,25-;15-,17+,18+,19+,20-,23+,24-/m11/s1
InChIKeyVTEUEAQUNORPSE-KFYORPCCSA-N
MW844.12 g/mol
LogP8.54
Rot. Bonds7

About [2-[(7R,8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;[2-[(6S,8S,9S,10R,13S,14S,17S)-6-cyano-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[(7R,8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;[2-[(6S,8S,9S,10R,13S,14S,17S)-6-cyano-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 88602200) has the molecular formula C49H65NO9S and a molecular weight of 844.12 g/mol. Its IUPAC name is [2-[(7R,8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;[2-[(6S,8S,9S,10R,13S,14S,17S)-6-cyano-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(7R,8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;[2-[(6S,8S,9S,10R,13S,14S,17S)-6-cyano-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID88602200
Molecular FormulaC49H65NO9S
Molecular Weight844.12 g/mol
Exact Mass843.44
IUPAC Name[2-[(7R,8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;[2-[(6S,8S,9S,10R,13S,14S,17S)-6-cyano-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C#N)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3[C@H](SC(C)=O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H34O5S.C24H31NO4/c1-14(26)30-13-21(29)18-5-6-19-23-20(8-10-25(18,19)4)24(3)9-7-17(28)11-16(24)12-22(23)31-15(2)27;1-14(26)29-13-22(28)20-5-4-18-17-10-15(12-25)21-11-16(27)6-8-24(21,3)19(17)7-9-23(18,20)2/h11,18-20,22-23H,5-10,12-13H2,1-4H3;11,15,17-20H,4-10,13H2,1-3H3/t18-,19+,20+,22-,23+,24+,25-;15-,17+,18+,19+,20-,23+,24-/m11/s1
InChIKeyVTEUEAQUNORPSE-KFYORPCCSA-N
XLogP8.54
TPSA161.74 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.12
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Related Compounds

[2-[(7R,8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 16657483
[2-[(6R,8S,9S,10R,13S,14S,17S)-6-fluoro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 10982031
S-[(7R,8S,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] ethanethioate
CID 16657482
S-[(8S,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] ethanethioate
CID 57315953
[2-[(6S)-6-acetyloxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 45044635
[(7R,8R,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 12832212
[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-7-propanoylsulfanyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] heptanoate
CID 57050514
[2-[(8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-1,1-di(propanoyloxy)ethyl] propanoate
CID 57181148
S-[(8S,9S,10R,13S,14S,17S)-17-(2-butoxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] propanethioate
CID 57215722
[2-[6-(dibromomethylidene)-10,13-dimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 3746601
[2-oxo-2-[(6S,8S,9S,10R,13S,14S,17S)-6,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] 3-hydroxypentanoate
CID 154478344
[2-[(8S,9S,10R,13R,14R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate
CID 969519

Frequently Asked Questions

What is the IUPAC name of [2-[(7R,8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;[2-[(6S,8S,9S,10R,13S,14S,17S)-6-cyano-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(7R,8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;[2-[(6S,8S,9S,10R,13S,14S,17S)-6-cyano-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 88602200) is [2-[(7R,8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;[2-[(6S,8S,9S,10R,13S,14S,17S)-6-cyano-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(7R,8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;[2-[(6S,8S,9S,10R,13S,14S,17S)-6-cyano-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(7R,8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;[2-[(6S,8S,9S,10R,13S,14S,17S)-6-cyano-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C#N)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3[C@H](SC(C)=O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [2-[(7R,8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;[2-[(6S,8S,9S,10R,13S,14S,17S)-6-cyano-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The InChIKey is VTEUEAQUNORPSE-KFYORPCCSA-N. The full InChI is InChI=1S/C25H34O5S.C24H31NO4/c1-14(26)30-13-21(29)18-5-6-19-23-20(8-10-25(18,19)4)24(3)9-7-17(28)11-16(24)12-22(23)31-15(2)27;1-14(26)29-13-22(28)20-5-4-18-17-10-15(12-25)21-11-16(27)6-8-24(21,3)19(17)7-9-23(18,20)2/h11,18-20,22-23H,5-10,12-13H2,1-4H3;11,15,17-20H,4-10,13H2,1-3H3/t18-,19+,20+,22-,23+,24+,25-;15-,17+,18+,19+,20-,23+,24-/m11/s1.
What are the key properties of [2-[(7R,8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;[2-[(6S,8S,9S,10R,13S,14S,17S)-6-cyano-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
[2-[(7R,8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;[2-[(6S,8S,9S,10R,13S,14S,17S)-6-cyano-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 844.12 g/mol, XLogP of 8.54, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(7R,8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;[2-[(6S,8S,9S,10R,13S,14S,17S)-6-cyano-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 88602200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).