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

C26H44N2O2 — CID 138552626

IUPAC(3R,5S,8R,9R,10S,13S,14S,17E)-17-[1-hydroxy-2-(4-methylpiperazin-1-yl)ethylidene]-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCN1CCN(C/C(O)=C2/CC[C@H]3[C@@H]4CC[C@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)CC1
InChIInChI=1S/C26H44N2O2/c1-25(30)10-8-19-18(16-25)4-5-21-20(19)9-11-26(2)22(21)6-7-23(26)24(29)17-28-14-12-27(3)13-15-28/h18-22,29-30H,4-17H2,1-3H3/b24-23+/t18-,19-,20+,21+,22-,25+,26-/m0/s1
InChIKeyBGLXKPXNMSMKRZ-XXEOZORTSA-N
MW416.65 g/mol
LogP4.45
Rot. Bonds2

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

(3R,5S,8R,9R,10S,13S,14S,17E)-17-[1-hydroxy-2-(4-methylpiperazin-1-yl)ethylidene]-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 138552626) has the molecular formula C26H44N2O2 and a molecular weight of 416.65 g/mol. Its IUPAC name is (3R,5S,8R,9R,10S,13S,14S,17E)-17-[1-hydroxy-2-(4-methylpiperazin-1-yl)ethylidene]-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,5S,8R,9R,10S,13S,14S,17E)-17-[1-hydroxy-2-(4-methylpiperazin-1-yl)ethylidene]-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID138552626
Molecular FormulaC26H44N2O2
Molecular Weight416.65 g/mol
Exact Mass416.34
IUPAC Name(3R,5S,8R,9R,10S,13S,14S,17E)-17-[1-hydroxy-2-(4-methylpiperazin-1-yl)ethylidene]-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCN1CCN(C/C(O)=C2/CC[C@H]3[C@@H]4CC[C@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)CC1
InChIInChI=1S/C26H44N2O2/c1-25(30)10-8-19-18(16-25)4-5-21-20(19)9-11-26(2)22(21)6-7-23(26)24(29)17-28-14-12-27(3)13-15-28/h18-22,29-30H,4-17H2,1-3H3/b24-23+/t18-,19-,20+,21+,22-,25+,26-/m0/s1
InChIKeyBGLXKPXNMSMKRZ-XXEOZORTSA-N
XLogP4.45
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.65
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9R,10S,13S,14S,17E)-17-[1-hydroxy-2-(4-methylpiperazin-1-yl)ethylidene]-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,5S,8R,9R,10S,13S,14S,17E)-17-[1-hydroxy-2-(4-methylpiperazin-1-yl)ethylidene]-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 138552626) is (3R,5S,8R,9R,10S,13S,14S,17E)-17-[1-hydroxy-2-(4-methylpiperazin-1-yl)ethylidene]-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,5S,8R,9R,10S,13S,14S,17E)-17-[1-hydroxy-2-(4-methylpiperazin-1-yl)ethylidene]-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,5S,8R,9R,10S,13S,14S,17E)-17-[1-hydroxy-2-(4-methylpiperazin-1-yl)ethylidene]-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol is CN1CCN(C/C(O)=C2/CC[C@H]3[C@@H]4CC[C@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)CC1.
What is the InChIKey of (3R,5S,8R,9R,10S,13S,14S,17E)-17-[1-hydroxy-2-(4-methylpiperazin-1-yl)ethylidene]-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is BGLXKPXNMSMKRZ-XXEOZORTSA-N. The full InChI is InChI=1S/C26H44N2O2/c1-25(30)10-8-19-18(16-25)4-5-21-20(19)9-11-26(2)22(21)6-7-23(26)24(29)17-28-14-12-27(3)13-15-28/h18-22,29-30H,4-17H2,1-3H3/b24-23+/t18-,19-,20+,21+,22-,25+,26-/m0/s1.
What are the key properties of (3R,5S,8R,9R,10S,13S,14S,17E)-17-[1-hydroxy-2-(4-methylpiperazin-1-yl)ethylidene]-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(3R,5S,8R,9R,10S,13S,14S,17E)-17-[1-hydroxy-2-(4-methylpiperazin-1-yl)ethylidene]-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 416.65 g/mol, XLogP of 4.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8R,9R,10S,13S,14S,17E)-17-[1-hydroxy-2-(4-methylpiperazin-1-yl)ethylidene]-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 138552626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).