[(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

C23H30O4 — CID 16627196

IUPAC[(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@]1(C(C)=O)CCC2C3C=CC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C23H30O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h5-6,13,18-20H,7-12H2,1-4H3/t18?,19?,20?,21-,22-,23-/m0/s1
InChIKeyURXWVWVPMJSAJD-ZKPFAEEDSA-N
MW370.49 g/mol
LogP4.19
Rot. Bonds2

About [(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

[(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 16627196) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is [(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
PubChem CID16627196
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name[(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@]1(C(C)=O)CCC2C3C=CC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C23H30O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h5-6,13,18-20H,7-12H2,1-4H3/t18?,19?,20?,21-,22-,23-/m0/s1
InChIKeyURXWVWVPMJSAJD-ZKPFAEEDSA-N
XLogP4.19
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (CID 16627196) is [(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@]1(C(C)=O)CCC2C3C=CC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of [(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is URXWVWVPMJSAJD-ZKPFAEEDSA-N. The full InChI is InChI=1S/C23H30O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h5-6,13,18-20H,7-12H2,1-4H3/t18?,19?,20?,21-,22-,23-/m0/s1.
What are the key properties of [(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
[(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 370.49 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 16627196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).