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

C28H44O3 — CID 56841911

IUPAC[(1S,5S,8R,9S,10S,13S,14S,17S)-1,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
SMILESC[C@H]1CC(=O)C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](OC(=O)CCC5CCCC5)[C@@]4(C)CC[C@@H]3[C@]21C
InChIInChI=1S/C28H44O3/c1-18-16-21(29)17-20-9-10-22-23-11-12-25(27(23,2)15-14-24(22)28(18,20)3)31-26(30)13-8-19-6-4-5-7-19/h18-20,22-25H,4-17H2,1-3H3/t18-,20-,22-,23-,24-,25-,27-,28-/m0/s1
InChIKeyFBGHXXFATQRKKD-HHWAAIEOSA-N
MW428.66 g/mol
LogP6.73
Rot. Bonds4

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

[(1S,5S,8R,9S,10S,13S,14S,17S)-1,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate (PubChem CID 56841911) has the molecular formula C28H44O3 and a molecular weight of 428.66 g/mol. Its IUPAC name is [(1S,5S,8R,9S,10S,13S,14S,17S)-1,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate.

Molecular Properties

Compound Name[(1S,5S,8R,9S,10S,13S,14S,17S)-1,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
PubChem CID56841911
Molecular FormulaC28H44O3
Molecular Weight428.66 g/mol
Exact Mass428.33
IUPAC Name[(1S,5S,8R,9S,10S,13S,14S,17S)-1,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
SMILESC[C@H]1CC(=O)C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](OC(=O)CCC5CCCC5)[C@@]4(C)CC[C@@H]3[C@]21C
InChIInChI=1S/C28H44O3/c1-18-16-21(29)17-20-9-10-22-23-11-12-25(27(23,2)15-14-24(22)28(18,20)3)31-26(30)13-8-19-6-4-5-7-19/h18-20,22-25H,4-17H2,1-3H3/t18-,20-,22-,23-,24-,25-,27-,28-/m0/s1
InChIKeyFBGHXXFATQRKKD-HHWAAIEOSA-N
XLogP6.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,5S,8R,9S,10S,13S,14S,17S)-1,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate?
The IUPAC name of [(1S,5S,8R,9S,10S,13S,14S,17S)-1,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate (CID 56841911) is [(1S,5S,8R,9S,10S,13S,14S,17S)-1,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate.
What is the SMILES notation for [(1S,5S,8R,9S,10S,13S,14S,17S)-1,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate?
The canonical SMILES for [(1S,5S,8R,9S,10S,13S,14S,17S)-1,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate is C[C@H]1CC(=O)C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](OC(=O)CCC5CCCC5)[C@@]4(C)CC[C@@H]3[C@]21C.
What is the InChIKey of [(1S,5S,8R,9S,10S,13S,14S,17S)-1,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate?
The InChIKey is FBGHXXFATQRKKD-HHWAAIEOSA-N. The full InChI is InChI=1S/C28H44O3/c1-18-16-21(29)17-20-9-10-22-23-11-12-25(27(23,2)15-14-24(22)28(18,20)3)31-26(30)13-8-19-6-4-5-7-19/h18-20,22-25H,4-17H2,1-3H3/t18-,20-,22-,23-,24-,25-,27-,28-/m0/s1.
What are the key properties of [(1S,5S,8R,9S,10S,13S,14S,17S)-1,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate?
[(1S,5S,8R,9S,10S,13S,14S,17S)-1,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate has a molecular weight of 428.66 g/mol, XLogP of 6.73, 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,10S,13S,14S,17S)-1,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate is sourced from PubChem (CID 56841911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).