(5R,8S,9R,10S,13R,14R,16E,17R)-16-[(1-ethylpyrazol-3-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol

C25H38N2O — CID 124902378

IUPAC(5R,8S,9R,10S,13R,14R,16E,17R)-16-[(1-ethylpyrazol-3-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
SMILESCCn1ccc(/C=C2\C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]2O)n1
InChIInChI=1S/C25H38N2O/c1-4-27-14-11-19(26-27)15-17-16-22-20-9-8-18-7-5-6-12-24(18,2)21(20)10-13-25(22,3)23(17)28/h11,14-15,18,20-23,28H,4-10,12-13,16H2,1-3H3/b17-15+/t18-,20+,21-,22-,23-,24+,25-/m1/s1
InChIKeyPMKCDJNYYDXMLP-ZSXFVNOASA-N
MW382.59 g/mol
LogP5.69
Rot. Bonds2

About (5R,8S,9R,10S,13R,14R,16E,17R)-16-[(1-ethylpyrazol-3-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol

(5R,8S,9R,10S,13R,14R,16E,17R)-16-[(1-ethylpyrazol-3-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 124902378) has the molecular formula C25H38N2O and a molecular weight of 382.59 g/mol. Its IUPAC name is (5R,8S,9R,10S,13R,14R,16E,17R)-16-[(1-ethylpyrazol-3-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(5R,8S,9R,10S,13R,14R,16E,17R)-16-[(1-ethylpyrazol-3-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
PubChem CID124902378
Molecular FormulaC25H38N2O
Molecular Weight382.59 g/mol
Exact Mass382.30
IUPAC Name(5R,8S,9R,10S,13R,14R,16E,17R)-16-[(1-ethylpyrazol-3-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
SMILESCCn1ccc(/C=C2\C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]2O)n1
InChIInChI=1S/C25H38N2O/c1-4-27-14-11-19(26-27)15-17-16-22-20-9-8-18-7-5-6-12-24(18,2)21(20)10-13-25(22,3)23(17)28/h11,14-15,18,20-23,28H,4-10,12-13,16H2,1-3H3/b17-15+/t18-,20+,21-,22-,23-,24+,25-/m1/s1
InChIKeyPMKCDJNYYDXMLP-ZSXFVNOASA-N
XLogP5.69
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5R,8S,9R,10S,13R,14R,16E,17R)-16-[(1-ethylpyrazol-3-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(16E)-16-[(1-ethylpyrazol-3-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 75124126
(5R,8S,9R,10S,13S,14R,16E,17R)-16-[(1-ethylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 124868856
(5S,8R,9S,10S,13S,14S,16Z,17R)-16-[(1-ethylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 99567021
(5R,8R,9S,10S,13S,14S,16Z,17R)-16-[(2-ethylpyrazol-3-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 99567035
(16Z)-16-[(1-ethylpyrazol-3-yl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 6424463
16-benzylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 4508399
(5S,8R,9S,10S,13S,14S,16E,17S)-16-[(4-fluorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 34685346
(5R,8R,9S,10S,13S,14S,16E,17S)-10,13-dimethyl-16-[(4-methylphenyl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 99567199
(5S,8R,9S,10S,13S,14S,16E,17R)-10,13-dimethyl-16-[(4-methylphenyl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 99567196
(5R,8S,9R,10S,13R,14R,16Z,17S)-16-[(2-chlorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 124903352
(5R,8R,9S,10S,13S,14S,16E,17R)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 99567164
(5S,8R,9R,10S,13S,14R,17R)-10,13-dimethyl-16-propan-2-ylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 124897288

Frequently Asked Questions

What is the IUPAC name of (5R,8S,9R,10S,13R,14R,16E,17R)-16-[(1-ethylpyrazol-3-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (5R,8S,9R,10S,13R,14R,16E,17R)-16-[(1-ethylpyrazol-3-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol (CID 124902378) is (5R,8S,9R,10S,13R,14R,16E,17R)-16-[(1-ethylpyrazol-3-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (5R,8S,9R,10S,13R,14R,16E,17R)-16-[(1-ethylpyrazol-3-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (5R,8S,9R,10S,13R,14R,16E,17R)-16-[(1-ethylpyrazol-3-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol is CCn1ccc(/C=C2\C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]2O)n1.
What is the InChIKey of (5R,8S,9R,10S,13R,14R,16E,17R)-16-[(1-ethylpyrazol-3-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is PMKCDJNYYDXMLP-ZSXFVNOASA-N. The full InChI is InChI=1S/C25H38N2O/c1-4-27-14-11-19(26-27)15-17-16-22-20-9-8-18-7-5-6-12-24(18,2)21(20)10-13-25(22,3)23(17)28/h11,14-15,18,20-23,28H,4-10,12-13,16H2,1-3H3/b17-15+/t18-,20+,21-,22-,23-,24+,25-/m1/s1.
What are the key properties of (5R,8S,9R,10S,13R,14R,16E,17R)-16-[(1-ethylpyrazol-3-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?
(5R,8S,9R,10S,13R,14R,16E,17R)-16-[(1-ethylpyrazol-3-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 382.59 g/mol, XLogP of 5.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,9R,10S,13R,14R,16E,17R)-16-[(1-ethylpyrazol-3-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 124902378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).