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

C29H46O3 — CID 165360247

IUPAC[(1S,5S,8R,9S,10R,13S,14S,17S)-1,5,10,13-tetramethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
SMILESC[C@H]1CC(=O)C[C@]2(C)CC[C@H]3[C@@H]4CC[C@H](OC(=O)CCC5CCCC5)[C@@]4(C)CC[C@@H]3[C@@]12C
InChIInChI=1S/C29H46O3/c1-19-17-21(30)18-27(2)15-13-22-23-10-11-25(28(23,3)16-14-24(22)29(19,27)4)32-26(31)12-9-20-7-5-6-8-20/h19-20,22-25H,5-18H2,1-4H3/t19-,22-,23-,24-,25-,27-,28-,29+/m0/s1
InChIKeyFVSDWMPQSHRUBR-GKMDBBAJSA-N
MW442.68 g/mol
LogP7.12
Rot. Bonds4

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

[(1S,5S,8R,9S,10R,13S,14S,17S)-1,5,10,13-tetramethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate (PubChem CID 165360247) has the molecular formula C29H46O3 and a molecular weight of 442.68 g/mol. Its IUPAC name is [(1S,5S,8R,9S,10R,13S,14S,17S)-1,5,10,13-tetramethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate.

Molecular Properties

Compound Name[(1S,5S,8R,9S,10R,13S,14S,17S)-1,5,10,13-tetramethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
PubChem CID165360247
Molecular FormulaC29H46O3
Molecular Weight442.68 g/mol
Exact Mass442.34
IUPAC Name[(1S,5S,8R,9S,10R,13S,14S,17S)-1,5,10,13-tetramethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
SMILESC[C@H]1CC(=O)C[C@]2(C)CC[C@H]3[C@@H]4CC[C@H](OC(=O)CCC5CCCC5)[C@@]4(C)CC[C@@H]3[C@@]12C
InChIInChI=1S/C29H46O3/c1-19-17-21(30)18-27(2)15-13-22-23-10-11-25(28(23,3)16-14-24(22)29(19,27)4)32-26(31)12-9-20-7-5-6-8-20/h19-20,22-25H,5-18H2,1-4H3/t19-,22-,23-,24-,25-,27-,28-,29+/m0/s1
InChIKeyFVSDWMPQSHRUBR-GKMDBBAJSA-N
XLogP7.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.68
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,8R,9S,10R,13S,14S,17S)-1,5,10,13-tetramethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate?
The IUPAC name of [(1S,5S,8R,9S,10R,13S,14S,17S)-1,5,10,13-tetramethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate (CID 165360247) is [(1S,5S,8R,9S,10R,13S,14S,17S)-1,5,10,13-tetramethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate.
What is the SMILES notation for [(1S,5S,8R,9S,10R,13S,14S,17S)-1,5,10,13-tetramethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate?
The canonical SMILES for [(1S,5S,8R,9S,10R,13S,14S,17S)-1,5,10,13-tetramethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate is C[C@H]1CC(=O)C[C@]2(C)CC[C@H]3[C@@H]4CC[C@H](OC(=O)CCC5CCCC5)[C@@]4(C)CC[C@@H]3[C@@]12C.
What is the InChIKey of [(1S,5S,8R,9S,10R,13S,14S,17S)-1,5,10,13-tetramethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate?
The InChIKey is FVSDWMPQSHRUBR-GKMDBBAJSA-N. The full InChI is InChI=1S/C29H46O3/c1-19-17-21(30)18-27(2)15-13-22-23-10-11-25(28(23,3)16-14-24(22)29(19,27)4)32-26(31)12-9-20-7-5-6-8-20/h19-20,22-25H,5-18H2,1-4H3/t19-,22-,23-,24-,25-,27-,28-,29+/m0/s1.
What are the key properties of [(1S,5S,8R,9S,10R,13S,14S,17S)-1,5,10,13-tetramethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate?
[(1S,5S,8R,9S,10R,13S,14S,17S)-1,5,10,13-tetramethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate has a molecular weight of 442.68 g/mol, XLogP of 7.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,8R,9S,10R,13S,14S,17S)-1,5,10,13-tetramethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate is sourced from PubChem (CID 165360247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).