(8R,9S,13S,14S,16E)-16-(ethoxymethylidene)-3-hydroxy-13-methyl-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthrene-6,17-dione

C21H24O4 — CID 67349811

IUPAC(8R,9S,13S,14S,16E)-16-(ethoxymethylidene)-3-hydroxy-13-methyl-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthrene-6,17-dione
SMILESCCO/C=C1\C[C@H]2[C@@H]3CC(=O)c4cc(O)ccc4[C@H]3CC[C@]2(C)C1=O
InChIInChI=1S/C21H24O4/c1-3-25-11-12-8-18-16-10-19(23)17-9-13(22)4-5-14(17)15(16)6-7-21(18,2)20(12)24/h4-5,9,11,15-16,18,22H,3,6-8,10H2,1-2H3/b12-11+/t15-,16-,18+,21+/m1/s1
InChIKeyITWIZVMMHIYUJY-ZOEQGTSSSA-N
MW340.42 g/mol
LogP3.99
Rot. Bonds2

About (8R,9S,13S,14S,16E)-16-(ethoxymethylidene)-3-hydroxy-13-methyl-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthrene-6,17-dione

(8R,9S,13S,14S,16E)-16-(ethoxymethylidene)-3-hydroxy-13-methyl-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthrene-6,17-dione (PubChem CID 67349811) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is (8R,9S,13S,14S,16E)-16-(ethoxymethylidene)-3-hydroxy-13-methyl-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthrene-6,17-dione.

Molecular Properties

Compound Name(8R,9S,13S,14S,16E)-16-(ethoxymethylidene)-3-hydroxy-13-methyl-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthrene-6,17-dione
PubChem CID67349811
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name(8R,9S,13S,14S,16E)-16-(ethoxymethylidene)-3-hydroxy-13-methyl-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthrene-6,17-dione
SMILESCCO/C=C1\C[C@H]2[C@@H]3CC(=O)c4cc(O)ccc4[C@H]3CC[C@]2(C)C1=O
InChIInChI=1S/C21H24O4/c1-3-25-11-12-8-18-16-10-19(23)17-9-13(22)4-5-14(17)15(16)6-7-21(18,2)20(12)24/h4-5,9,11,15-16,18,22H,3,6-8,10H2,1-2H3/b12-11+/t15-,16-,18+,21+/m1/s1
InChIKeyITWIZVMMHIYUJY-ZOEQGTSSSA-N
XLogP3.99
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(8R,9R,13S,14R)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-6,17-dione
CID 139026149
(13S)-3-hydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one
CID 54338170
(17R)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 25118757
(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 161011013
(8R,9R,13S,14S,16R,17R)-3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 11876960
(8R,9S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one
CID 87308232
(13S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one
CID 149041891
(8R,9S,13S,14S)-6-ethylidene-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one
CID 90755801
3-hydroxy-13-methyl-16-(2-methylpropylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 72983285
3-hydroxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 71962347
(13S)-3-hydroxy-13-methyl-16-(pyridin-4-ylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 90737504
(8R,9R,13R,14R,16E)-16-[(1-ethylpyrazol-4-yl)methylidene]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 100809048

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,16E)-16-(ethoxymethylidene)-3-hydroxy-13-methyl-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthrene-6,17-dione?
The IUPAC name of (8R,9S,13S,14S,16E)-16-(ethoxymethylidene)-3-hydroxy-13-methyl-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthrene-6,17-dione (CID 67349811) is (8R,9S,13S,14S,16E)-16-(ethoxymethylidene)-3-hydroxy-13-methyl-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthrene-6,17-dione.
What is the SMILES notation for (8R,9S,13S,14S,16E)-16-(ethoxymethylidene)-3-hydroxy-13-methyl-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthrene-6,17-dione?
The canonical SMILES for (8R,9S,13S,14S,16E)-16-(ethoxymethylidene)-3-hydroxy-13-methyl-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthrene-6,17-dione is CCO/C=C1\C[C@H]2[C@@H]3CC(=O)c4cc(O)ccc4[C@H]3CC[C@]2(C)C1=O.
What is the InChIKey of (8R,9S,13S,14S,16E)-16-(ethoxymethylidene)-3-hydroxy-13-methyl-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthrene-6,17-dione?
The InChIKey is ITWIZVMMHIYUJY-ZOEQGTSSSA-N. The full InChI is InChI=1S/C21H24O4/c1-3-25-11-12-8-18-16-10-19(23)17-9-13(22)4-5-14(17)15(16)6-7-21(18,2)20(12)24/h4-5,9,11,15-16,18,22H,3,6-8,10H2,1-2H3/b12-11+/t15-,16-,18+,21+/m1/s1.
What are the key properties of (8R,9S,13S,14S,16E)-16-(ethoxymethylidene)-3-hydroxy-13-methyl-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthrene-6,17-dione?
(8R,9S,13S,14S,16E)-16-(ethoxymethylidene)-3-hydroxy-13-methyl-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthrene-6,17-dione has a molecular weight of 340.42 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,16E)-16-(ethoxymethylidene)-3-hydroxy-13-methyl-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthrene-6,17-dione is sourced from PubChem (CID 67349811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).