ethyl (8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate

C22H30O5 — CID 91606889

IUPACethyl (8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate
SMILESCCOC(=O)C1=C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@H]2C(O)C[C@]2(C)C(O)CC[C@@H]12
InChIInChI=1S/C22H30O5/c1-4-27-20(26)14-10-21(2)12(9-16(14)23)5-6-13-15-7-8-18(25)22(15,3)11-17(24)19(13)21/h9-10,13,15,17-19,24-25H,4-8,11H2,1-3H3/t13-,15-,17?,18?,19-,21-,22-/m0/s1
InChIKeyNWDCGPMLHBBNRI-JEAQGPFJSA-N
MW374.48 g/mol
LogP2.56
Rot. Bonds2

About ethyl (8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate

ethyl (8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate (PubChem CID 91606889) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is ethyl (8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate.

Molecular Properties

Compound Nameethyl (8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate
PubChem CID91606889
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Nameethyl (8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate
SMILESCCOC(=O)C1=C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@H]2C(O)C[C@]2(C)C(O)CC[C@@H]12
InChIInChI=1S/C22H30O5/c1-4-27-20(26)14-10-21(2)12(9-16(14)23)5-6-13-15-7-8-18(25)22(15,3)11-17(24)19(13)21/h9-10,13,15,17-19,24-25H,4-8,11H2,1-3H3/t13-,15-,17?,18?,19-,21-,22-/m0/s1
InChIKeyNWDCGPMLHBBNRI-JEAQGPFJSA-N
XLogP2.56
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl (8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate with MolForge

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Related Compounds

(8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylic acid
CID 91519810
decyl (8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,17-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carboxylate
CID 50990191
[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate
CID 18755254
11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 142109511
(8S,9R,10R,11R,13R,14R,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 125036668
(14S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 142034686
3-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]propanoic acid
CID 91570861
ethyl (8S,9S,10R,11S,13S,14S,17R)-3',11-dihydroxy-10,13-dimethyl-3,4'-dioxospiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,5'-furan]-2'-carboxylate
CID 100940188
S-(fluoromethyl) (8S,9S,10R,13S,14S)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbothioate
CID 91351887
methyl 2-[(8S,9S,10R,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate
CID 21124138
acetylene;methyl (13S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 143220841
(10R,11S,13S,17S)-17-[(dimethylamino)methyl]-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 129187261

Frequently Asked Questions

What is the IUPAC name of ethyl (8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate?
The IUPAC name of ethyl (8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate (CID 91606889) is ethyl (8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate.
What is the SMILES notation for ethyl (8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate?
The canonical SMILES for ethyl (8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate is CCOC(=O)C1=C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@H]2C(O)C[C@]2(C)C(O)CC[C@@H]12.
What is the InChIKey of ethyl (8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate?
The InChIKey is NWDCGPMLHBBNRI-JEAQGPFJSA-N. The full InChI is InChI=1S/C22H30O5/c1-4-27-20(26)14-10-21(2)12(9-16(14)23)5-6-13-15-7-8-18(25)22(15,3)11-17(24)19(13)21/h9-10,13,15,17-19,24-25H,4-8,11H2,1-3H3/t13-,15-,17?,18?,19-,21-,22-/m0/s1.
What are the key properties of ethyl (8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate?
ethyl (8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate is sourced from PubChem (CID 91606889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).