[(9S,10S,13S,17S)-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate

C24H32O4 — CID 22800109

IUPAC[(9S,10S,13S,17S)-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(CO)[C@H]3CC[C@@]21C
InChIInChI=1S/C24H32O4/c1-22(2,3)21(27)28-20-8-7-18-17-6-5-15-13-16(26)9-12-24(15,14-25)19(17)10-11-23(18,20)4/h5-6,13,19-20,25H,7-12,14H2,1-4H3/t19-,20-,23-,24+/m0/s1
InChIKeyJLWXIGCRGVUAFQ-NVXDSCFRSA-N
MW384.52 g/mol
LogP4.29
Rot. Bonds2

About [(9S,10S,13S,17S)-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate

[(9S,10S,13S,17S)-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate (PubChem CID 22800109) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is [(9S,10S,13S,17S)-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(9S,10S,13S,17S)-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate
PubChem CID22800109
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Name[(9S,10S,13S,17S)-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(CO)[C@H]3CC[C@@]21C
InChIInChI=1S/C24H32O4/c1-22(2,3)21(27)28-20-8-7-18-17-6-5-15-13-16(26)9-12-24(15,14-25)19(17)10-11-23(18,20)4/h5-6,13,19-20,25H,7-12,14H2,1-4H3/t19-,20-,23-,24+/m0/s1
InChIKeyJLWXIGCRGVUAFQ-NVXDSCFRSA-N
XLogP4.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(9S,10S,13S,17S)-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(9S,10S,13S,17S)-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(9S,10S,13S,17S)-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate (CID 22800109) is [(9S,10S,13S,17S)-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(9S,10S,13S,17S)-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(9S,10S,13S,17S)-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(CO)[C@H]3CC[C@@]21C.
What is the InChIKey of [(9S,10S,13S,17S)-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate?
The InChIKey is JLWXIGCRGVUAFQ-NVXDSCFRSA-N. The full InChI is InChI=1S/C24H32O4/c1-22(2,3)21(27)28-20-8-7-18-17-6-5-15-13-16(26)9-12-24(15,14-25)19(17)10-11-23(18,20)4/h5-6,13,19-20,25H,7-12,14H2,1-4H3/t19-,20-,23-,24+/m0/s1.
What are the key properties of [(9S,10S,13S,17S)-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate?
[(9S,10S,13S,17S)-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate has a molecular weight of 384.52 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S,10S,13S,17S)-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 22800109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).