[(8S,9R,11S,13R,14S,17S)-17-ethyl-9,11-dihydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate

C22H30O4 — CID 67919234

IUPAC[(8S,9R,11S,13R,14S,17S)-17-ethyl-9,11-dihydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC[C@H]1CC[C@H]2[C@@H]3CCc4cc(OC(C)=O)ccc4[C@@]3(O)[C@@H](O)C[C@]12C
InChIInChI=1S/C22H30O4/c1-4-15-6-9-18-19-8-5-14-11-16(26-13(2)23)7-10-17(14)22(19,25)20(24)12-21(15,18)3/h7,10-11,15,18-20,24-25H,4-6,8-9,12H2,1-3H3/t15-,18-,19-,20-,21+,22-/m0/s1
InChIKeyHWXAWOCKBXGLIZ-USUWBSJTSA-N
MW358.48 g/mol
LogP3.57
Rot. Bonds2

About [(8S,9R,11S,13R,14S,17S)-17-ethyl-9,11-dihydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate

[(8S,9R,11S,13R,14S,17S)-17-ethyl-9,11-dihydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 67919234) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is [(8S,9R,11S,13R,14S,17S)-17-ethyl-9,11-dihydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(8S,9R,11S,13R,14S,17S)-17-ethyl-9,11-dihydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID67919234
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name[(8S,9R,11S,13R,14S,17S)-17-ethyl-9,11-dihydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC[C@H]1CC[C@H]2[C@@H]3CCc4cc(OC(C)=O)ccc4[C@@]3(O)[C@@H](O)C[C@]12C
InChIInChI=1S/C22H30O4/c1-4-15-6-9-18-19-8-5-14-11-16(26-13(2)23)7-10-17(14)22(19,25)20(24)12-21(15,18)3/h7,10-11,15,18-20,24-25H,4-6,8-9,12H2,1-3H3/t15-,18-,19-,20-,21+,22-/m0/s1
InChIKeyHWXAWOCKBXGLIZ-USUWBSJTSA-N
XLogP3.57
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(8S,9R,11S,13R,14S,17S)-17-ethyl-9,11-dihydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8S,9R,11S,13R,14S,17S)-17-ethyl-9,11-dihydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(8S,9R,11S,13R,14S,17S)-17-ethyl-9,11-dihydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate (CID 67919234) is [(8S,9R,11S,13R,14S,17S)-17-ethyl-9,11-dihydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(8S,9R,11S,13R,14S,17S)-17-ethyl-9,11-dihydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(8S,9R,11S,13R,14S,17S)-17-ethyl-9,11-dihydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate is CC[C@H]1CC[C@H]2[C@@H]3CCc4cc(OC(C)=O)ccc4[C@@]3(O)[C@@H](O)C[C@]12C.
What is the InChIKey of [(8S,9R,11S,13R,14S,17S)-17-ethyl-9,11-dihydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is HWXAWOCKBXGLIZ-USUWBSJTSA-N. The full InChI is InChI=1S/C22H30O4/c1-4-15-6-9-18-19-8-5-14-11-16(26-13(2)23)7-10-17(14)22(19,25)20(24)12-21(15,18)3/h7,10-11,15,18-20,24-25H,4-6,8-9,12H2,1-3H3/t15-,18-,19-,20-,21+,22-/m0/s1.
What are the key properties of [(8S,9R,11S,13R,14S,17S)-17-ethyl-9,11-dihydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
[(8S,9R,11S,13R,14S,17S)-17-ethyl-9,11-dihydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 358.48 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,11S,13R,14S,17S)-17-ethyl-9,11-dihydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 67919234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).