[(5R,7R,8R,9R,10R,13S,17S)-17-[(3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-oxooxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate

C32H44O6 — CID 122178979

IUPAC[(5R,7R,8R,9R,10R,13S,17S)-17-[(3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-oxooxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3[C@@H]3C[C@H]([C@@H]4OC4(C)C)OC3=O)[C@@]21C
InChIInChI=1S/C32H44O6/c1-17(33)36-25-16-23-28(2,3)24(34)12-14-31(23,7)22-11-13-30(6)19(9-10-21(30)32(22,25)8)18-15-20(37-27(18)35)26-29(4,5)38-26/h10,12,14,18-20,22-23,25-26H,9,11,13,15-16H2,1-8H3/t18-,19-,20+,22+,23-,25+,26-,30-,31+,32-/m0/s1
InChIKeyXSENKEHAQYTOPY-QAPXOFNMSA-N
MW524.70 g/mol
LogP5.59
Rot. Bonds3

About [(5R,7R,8R,9R,10R,13S,17S)-17-[(3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-oxooxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate

[(5R,7R,8R,9R,10R,13S,17S)-17-[(3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-oxooxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate (PubChem CID 122178979) has the molecular formula C32H44O6 and a molecular weight of 524.70 g/mol. Its IUPAC name is [(5R,7R,8R,9R,10R,13S,17S)-17-[(3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-oxooxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate.

Molecular Properties

Compound Name[(5R,7R,8R,9R,10R,13S,17S)-17-[(3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-oxooxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
PubChem CID122178979
Molecular FormulaC32H44O6
Molecular Weight524.70 g/mol
Exact Mass524.31
IUPAC Name[(5R,7R,8R,9R,10R,13S,17S)-17-[(3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-oxooxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3[C@@H]3C[C@H]([C@@H]4OC4(C)C)OC3=O)[C@@]21C
InChIInChI=1S/C32H44O6/c1-17(33)36-25-16-23-28(2,3)24(34)12-14-31(23,7)22-11-13-30(6)19(9-10-21(30)32(22,25)8)18-15-20(37-27(18)35)26-29(4,5)38-26/h10,12,14,18-20,22-23,25-26H,9,11,13,15-16H2,1-8H3/t18-,19-,20+,22+,23-,25+,26-,30-,31+,32-/m0/s1
InChIKeyXSENKEHAQYTOPY-QAPXOFNMSA-N
XLogP5.59
TPSA82.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.70
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(5R,7R,8R,9R,10R,13S,17S)-17-[(3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-oxooxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,7R,8R,9R,10R,13S,17S)-17-[(3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-oxooxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate?
The IUPAC name of [(5R,7R,8R,9R,10R,13S,17S)-17-[(3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-oxooxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate (CID 122178979) is [(5R,7R,8R,9R,10R,13S,17S)-17-[(3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-oxooxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate.
What is the SMILES notation for [(5R,7R,8R,9R,10R,13S,17S)-17-[(3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-oxooxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate?
The canonical SMILES for [(5R,7R,8R,9R,10R,13S,17S)-17-[(3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-oxooxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate is CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3[C@@H]3C[C@H]([C@@H]4OC4(C)C)OC3=O)[C@@]21C.
What is the InChIKey of [(5R,7R,8R,9R,10R,13S,17S)-17-[(3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-oxooxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate?
The InChIKey is XSENKEHAQYTOPY-QAPXOFNMSA-N. The full InChI is InChI=1S/C32H44O6/c1-17(33)36-25-16-23-28(2,3)24(34)12-14-31(23,7)22-11-13-30(6)19(9-10-21(30)32(22,25)8)18-15-20(37-27(18)35)26-29(4,5)38-26/h10,12,14,18-20,22-23,25-26H,9,11,13,15-16H2,1-8H3/t18-,19-,20+,22+,23-,25+,26-,30-,31+,32-/m0/s1.
What are the key properties of [(5R,7R,8R,9R,10R,13S,17S)-17-[(3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-oxooxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate?
[(5R,7R,8R,9R,10R,13S,17S)-17-[(3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-oxooxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate has a molecular weight of 524.70 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,7R,8R,9R,10R,13S,17S)-17-[(3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-oxooxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate is sourced from PubChem (CID 122178979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).