[(5R,8S,9R,10R,11R,13R,14R,17R)-11-acetyloxy-5-hydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

C23H34O6 — CID 125030285

IUPAC[(5R,8S,9R,10R,11R,13R,14R,17R)-11-acetyloxy-5-hydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@H]2OC(C)=O)[C@@H]2CC(=O)[C@@]3(O)CCCC[C@]3(C)[C@@H]21
InChIInChI=1S/C23H34O6/c1-13(24)28-17-12-21(3)16(7-8-19(21)29-14(2)25)15-11-18(26)23(27)10-6-5-9-22(23,4)20(15)17/h15-17,19-20,27H,5-12H2,1-4H3/t15-,16+,17+,19+,20-,21+,22+,23-/m0/s1
InChIKeyDFIRLJQMOGCRHN-HQVSIWJFSA-N
MW406.52 g/mol
LogP3.19
Rot. Bonds2

About [(5R,8S,9R,10R,11R,13R,14R,17R)-11-acetyloxy-5-hydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

[(5R,8S,9R,10R,11R,13R,14R,17R)-11-acetyloxy-5-hydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 125030285) has the molecular formula C23H34O6 and a molecular weight of 406.52 g/mol. Its IUPAC name is [(5R,8S,9R,10R,11R,13R,14R,17R)-11-acetyloxy-5-hydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(5R,8S,9R,10R,11R,13R,14R,17R)-11-acetyloxy-5-hydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
PubChem CID125030285
Molecular FormulaC23H34O6
Molecular Weight406.52 g/mol
Exact Mass406.24
IUPAC Name[(5R,8S,9R,10R,11R,13R,14R,17R)-11-acetyloxy-5-hydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@H]2OC(C)=O)[C@@H]2CC(=O)[C@@]3(O)CCCC[C@]3(C)[C@@H]21
InChIInChI=1S/C23H34O6/c1-13(24)28-17-12-21(3)16(7-8-19(21)29-14(2)25)15-11-18(26)23(27)10-6-5-9-22(23,4)20(15)17/h15-17,19-20,27H,5-12H2,1-4H3/t15-,16+,17+,19+,20-,21+,22+,23-/m0/s1
InChIKeyDFIRLJQMOGCRHN-HQVSIWJFSA-N
XLogP3.19
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(5R,8S,9R,10R,11R,13R,14R,17R)-11-acetyloxy-5-hydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,8S,9R,10R,11R,13R,14R,17R)-11-acetyloxy-5-hydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(5R,8S,9R,10R,11R,13R,14R,17R)-11-acetyloxy-5-hydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (CID 125030285) is [(5R,8S,9R,10R,11R,13R,14R,17R)-11-acetyloxy-5-hydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(5R,8S,9R,10R,11R,13R,14R,17R)-11-acetyloxy-5-hydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(5R,8S,9R,10R,11R,13R,14R,17R)-11-acetyloxy-5-hydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@H]2OC(C)=O)[C@@H]2CC(=O)[C@@]3(O)CCCC[C@]3(C)[C@@H]21.
What is the InChIKey of [(5R,8S,9R,10R,11R,13R,14R,17R)-11-acetyloxy-5-hydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is DFIRLJQMOGCRHN-HQVSIWJFSA-N. The full InChI is InChI=1S/C23H34O6/c1-13(24)28-17-12-21(3)16(7-8-19(21)29-14(2)25)15-11-18(26)23(27)10-6-5-9-22(23,4)20(15)17/h15-17,19-20,27H,5-12H2,1-4H3/t15-,16+,17+,19+,20-,21+,22+,23-/m0/s1.
What are the key properties of [(5R,8S,9R,10R,11R,13R,14R,17R)-11-acetyloxy-5-hydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
[(5R,8S,9R,10R,11R,13R,14R,17R)-11-acetyloxy-5-hydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 406.52 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,8S,9R,10R,11R,13R,14R,17R)-11-acetyloxy-5-hydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 125030285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).