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(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

C25H38N2O — CID 99567021

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(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
SMILESCCn1cc(/C=C2/C[C@H]3[C@@H]4CC[C@@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)cn1
InChIInChI=1S/C25H38N2O/c1-4-27-16-17(15-26-27)13-18-14-22-20-9-8-19-7-5-6-11-24(19,2)21(20)10-12-25(22,3)23(18)28/h13,15-16,19-23,28H,4-12,14H2,1-3H3/b18-13-/t19-,20+,21-,22-,23+,24-,25-/m0/s1
InChIKeyVWKJCCARGYKAHQ-PAHKXXLRSA-N
MW382.59 g/mol
LogP5.69
Rot. Bonds2

About (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

(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 (PubChem CID 99567021) has the molecular formula C25H38N2O and a molecular weight of 382.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99567021
Molecular FormulaC25H38N2O
Molecular Weight382.59 g/mol
Exact Mass382.30
IUPAC Name(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
SMILESCCn1cc(/C=C2/C[C@H]3[C@@H]4CC[C@@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)cn1
InChIInChI=1S/C25H38N2O/c1-4-27-16-17(15-26-27)13-18-14-22-20-9-8-19-7-5-6-11-24(19,2)21(20)10-12-25(22,3)23(18)28/h13,15-16,19-23,28H,4-12,14H2,1-3H3/b18-13-/t19-,20+,21-,22-,23+,24-,25-/m0/s1
InChIKeyVWKJCCARGYKAHQ-PAHKXXLRSA-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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCn1cc(/C=C2/C[C@H]3[C@@H]4CC[C@@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)cn1.
What is the InChIKey of (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?
The InChIKey is VWKJCCARGYKAHQ-PAHKXXLRSA-N. The full InChI is InChI=1S/C25H38N2O/c1-4-27-16-17(15-26-27)13-18-14-22-20-9-8-19-7-5-6-11-24(19,2)21(20)10-12-25(22,3)23(18)28/h13,15-16,19-23,28H,4-12,14H2,1-3H3/b18-13-/t19-,20+,21-,22-,23+,24-,25-/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 99567021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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