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

C25H30O7 — CID 100940188

IUPACethyl (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
SMILESCCOC(=O)C1=C(O)C(=O)[C@]2(CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)O1
InChIInChI=1S/C25H30O7/c1-4-31-22(30)20-19(28)21(29)25(32-20)10-8-16-15-6-5-13-11-14(26)7-9-23(13,2)18(15)17(27)12-24(16,25)3/h7,9,11,15-18,27-28H,4-6,8,10,12H2,1-3H3/t15-,16-,17-,18+,23-,24-,25-/m0/s1
InChIKeyBNNSQNQYEVFTNO-DUZNVJDKSA-N
MW442.51 g/mol
LogP2.94
Rot. Bonds2

About 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

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 (PubChem CID 100940188) has the molecular formula C25H30O7 and a molecular weight of 442.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID100940188
Molecular FormulaC25H30O7
Molecular Weight442.51 g/mol
Exact Mass442.20
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(O)C(=O)[C@]2(CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)O1
InChIInChI=1S/C25H30O7/c1-4-31-22(30)20-19(28)21(29)25(32-20)10-8-16-15-6-5-13-11-14(26)7-9-23(13,2)18(15)17(27)12-24(16,25)3/h7,9,11,15-18,27-28H,4-6,8,10,12H2,1-3H3/t15-,16-,17-,18+,23-,24-,25-/m0/s1
InChIKeyBNNSQNQYEVFTNO-DUZNVJDKSA-N
XLogP2.94
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

(17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 121323590
(4R)-2-ethoxy-11'-hydroxy-2,10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione
CID 19576493
17-ethyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 23331590
(10R,13S,17R)-17-ethyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 160840678
(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 69053799
11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 3802011
(8R,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 163079366
(8S,9R,10R,11S,13S,14R,17S)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 125462937
(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 67710667
17-(2-aminoacetyl)-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;hydrochloride
CID 53395215
(4R,8'S,9'S,10'R,11'S,13'S,14'S)-6,11'-dihydroxy-10',13'-dimethylspiro[1,3-dioxane-4,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione
CID 143291190
[2-[(8S,9S,10R,11R,13S,14S,17S)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 57309595

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(O)C(=O)[C@]2(CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)O1.
What is the InChIKey of 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?
The InChIKey is BNNSQNQYEVFTNO-DUZNVJDKSA-N. The full InChI is InChI=1S/C25H30O7/c1-4-31-22(30)20-19(28)21(29)25(32-20)10-8-16-15-6-5-13-11-14(26)7-9-23(13,2)18(15)17(27)12-24(16,25)3/h7,9,11,15-18,27-28H,4-6,8,10,12H2,1-3H3/t15-,16-,17-,18+,23-,24-,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 442.51 g/mol, XLogP of 2.94, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 100940188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).