(3S,8S,9R,10R,13S,14R,16Z,17R)-16-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol

C26H38N2O2 — CID 124768807

IUPAC(3S,8S,9R,10R,13S,14R,16Z,17R)-16-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCCn1ncc(/C=C2/C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2O)c1C
InChIInChI=1S/C26H38N2O2/c1-5-28-16(2)18(15-27-28)12-17-13-23-21-7-6-19-14-20(29)8-10-25(19,3)22(21)9-11-26(23,4)24(17)30/h6,12,15,20-24,29-30H,5,7-11,13-14H2,1-4H3/b17-12-/t20-,21-,22+,23+,24+,25-,26-/m0/s1
InChIKeyVKRFPVDWWWRUGS-MZERIBQMSA-N
MW410.60 g/mol
LogP4.89
Rot. Bonds2

About (3S,8S,9R,10R,13S,14R,16Z,17R)-16-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol

(3S,8S,9R,10R,13S,14R,16Z,17R)-16-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 124768807) has the molecular formula C26H38N2O2 and a molecular weight of 410.60 g/mol. Its IUPAC name is (3S,8S,9R,10R,13S,14R,16Z,17R)-16-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(3S,8S,9R,10R,13S,14R,16Z,17R)-16-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID124768807
Molecular FormulaC26H38N2O2
Molecular Weight410.60 g/mol
Exact Mass410.29
IUPAC Name(3S,8S,9R,10R,13S,14R,16Z,17R)-16-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCCn1ncc(/C=C2/C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2O)c1C
InChIInChI=1S/C26H38N2O2/c1-5-28-16(2)18(15-27-28)12-17-13-23-21-7-6-19-14-20(29)8-10-25(19,3)22(21)9-11-26(23,4)24(17)30/h6,12,15,20-24,29-30H,5,7-11,13-14H2,1-4H3/b17-12-/t20-,21-,22+,23+,24+,25-,26-/m0/s1
InChIKeyVKRFPVDWWWRUGS-MZERIBQMSA-N
XLogP4.89
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,8S,9R,10R,13S,14R,16Z,17R)-16-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

16-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 4862889
(3R,8R,9S,10R,13S,14S,16E,17R)-16-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 99573153
(3S,8S,9R,10R,13R,14R,16E,17R)-10,13-dimethyl-16-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124903011
(16Z)-10,13-dimethyl-16-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 19580594
(3S,8S,9R,10R,13S,14R,16Z,17R)-16-benzylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124897260
(3R,8R,9S,10R,13S,14S,16E,17R)-16-[(2,4-dichlorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 99602044
(3R,8S,9R,10R,13S,14R,16E,17S)-16-[(4-fluorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124711725
(3R,8R,9R,10R,13S,14S,16E,17R)-10,13-dimethyl-16-[(5-methylfuran-2-yl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11878618
(3R,8R,9R,10R,13S,14R,16Z,17R)-10,13-dimethyl-16-[(5-methylfuran-2-yl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11878615
(3S,8S,9R,10R,13S,14R,16Z,17R)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124772222
(3S,8S,9R,10R,13R,14R,16Z,17R)-10,13-dimethyl-16-[[4-(trifluoromethyl)phenyl]methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124897843
(3S,8R,9S,10R,13S,14S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
CID 118453840

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9R,10R,13S,14R,16Z,17R)-16-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (3S,8S,9R,10R,13S,14R,16Z,17R)-16-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol (CID 124768807) is (3S,8S,9R,10R,13S,14R,16Z,17R)-16-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (3S,8S,9R,10R,13S,14R,16Z,17R)-16-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (3S,8S,9R,10R,13S,14R,16Z,17R)-16-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol is CCn1ncc(/C=C2/C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2O)c1C.
What is the InChIKey of (3S,8S,9R,10R,13S,14R,16Z,17R)-16-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is VKRFPVDWWWRUGS-MZERIBQMSA-N. The full InChI is InChI=1S/C26H38N2O2/c1-5-28-16(2)18(15-27-28)12-17-13-23-21-7-6-19-14-20(29)8-10-25(19,3)22(21)9-11-26(23,4)24(17)30/h6,12,15,20-24,29-30H,5,7-11,13-14H2,1-4H3/b17-12-/t20-,21-,22+,23+,24+,25-,26-/m0/s1.
What are the key properties of (3S,8S,9R,10R,13S,14R,16Z,17R)-16-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
(3S,8S,9R,10R,13S,14R,16Z,17R)-16-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 410.60 g/mol, XLogP of 4.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9R,10R,13S,14R,16Z,17R)-16-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 124768807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).