[(7R,8R,9S,10R,11S,13S,14S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate

C28H42O3 — CID 69105452

IUPAC[(7R,8R,9S,10R,11S,13S,14S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
SMILESC[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]2[C@@H]1[C@@H]1CC[C@H](OC(=O)CCC3CCCC3)[C@@]1(C)C[C@@H]2C
InChIInChI=1S/C28H42O3/c1-17-14-20-15-21(29)9-10-22(20)26-18(2)16-28(3)23(27(17)26)11-12-24(28)31-25(30)13-8-19-6-4-5-7-19/h15,17-19,22-24,26-27H,4-14,16H2,1-3H3/t17-,18+,22+,23+,24+,26-,27+,28+/m1/s1
InChIKeyHLVIRAJPPGXTHZ-VXZRETPUSA-N
MW426.64 g/mol
LogP6.50
Rot. Bonds4

About [(7R,8R,9S,10R,11S,13S,14S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate

[(7R,8R,9S,10R,11S,13S,14S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate (PubChem CID 69105452) has the molecular formula C28H42O3 and a molecular weight of 426.64 g/mol. Its IUPAC name is [(7R,8R,9S,10R,11S,13S,14S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate.

Molecular Properties

Compound Name[(7R,8R,9S,10R,11S,13S,14S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
PubChem CID69105452
Molecular FormulaC28H42O3
Molecular Weight426.64 g/mol
Exact Mass426.31
IUPAC Name[(7R,8R,9S,10R,11S,13S,14S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
SMILESC[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]2[C@@H]1[C@@H]1CC[C@H](OC(=O)CCC3CCCC3)[C@@]1(C)C[C@@H]2C
InChIInChI=1S/C28H42O3/c1-17-14-20-15-21(29)9-10-22(20)26-18(2)16-28(3)23(27(17)26)11-12-24(28)31-25(30)13-8-19-6-4-5-7-19/h15,17-19,22-24,26-27H,4-14,16H2,1-3H3/t17-,18+,22+,23+,24+,26-,27+,28+/m1/s1
InChIKeyHLVIRAJPPGXTHZ-VXZRETPUSA-N
XLogP6.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.64
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of [(7R,8R,9S,10R,11S,13S,14S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate?
The IUPAC name of [(7R,8R,9S,10R,11S,13S,14S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate (CID 69105452) is [(7R,8R,9S,10R,11S,13S,14S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate.
What is the SMILES notation for [(7R,8R,9S,10R,11S,13S,14S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate?
The canonical SMILES for [(7R,8R,9S,10R,11S,13S,14S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate is C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]2[C@@H]1[C@@H]1CC[C@H](OC(=O)CCC3CCCC3)[C@@]1(C)C[C@@H]2C.
What is the InChIKey of [(7R,8R,9S,10R,11S,13S,14S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate?
The InChIKey is HLVIRAJPPGXTHZ-VXZRETPUSA-N. The full InChI is InChI=1S/C28H42O3/c1-17-14-20-15-21(29)9-10-22(20)26-18(2)16-28(3)23(27(17)26)11-12-24(28)31-25(30)13-8-19-6-4-5-7-19/h15,17-19,22-24,26-27H,4-14,16H2,1-3H3/t17-,18+,22+,23+,24+,26-,27+,28+/m1/s1.
What are the key properties of [(7R,8R,9S,10R,11S,13S,14S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate?
[(7R,8R,9S,10R,11S,13S,14S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate has a molecular weight of 426.64 g/mol, XLogP of 6.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8R,9S,10R,11S,13S,14S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate is sourced from PubChem (CID 69105452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).