(8S,9S,10R,13S,14S,17E)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]-2-oxoethylidene]-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione

C36H49N7O3 — CID 67798743

IUPAC(8S,9S,10R,13S,14S,17E)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]-2-oxoethylidene]-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)/C(=C/C(=O)N3CCN(c4nc(N5CCCC5)nc(N5CCCC5)n4)CC3)CC[C@@H]12
InChIInChI=1S/C36H49N7O3/c1-35-12-11-26(44)21-24(35)7-9-27-28-10-8-25(36(28,2)23-29(45)31(27)35)22-30(46)40-17-19-43(20-18-40)34-38-32(41-13-3-4-14-41)37-33(39-34)42-15-5-6-16-42/h21-22,27-28,31H,3-20,23H2,1-2H3/b25-22+/t27-,28-,31+,35-,36+/m0/s1
InChIKeyVIYVLOGLYUAYJG-FEENFMIBSA-N
MW627.83 g/mol
LogP4.36
Rot. Bonds4

About (8S,9S,10R,13S,14S,17E)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]-2-oxoethylidene]-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione

(8S,9S,10R,13S,14S,17E)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]-2-oxoethylidene]-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione (PubChem CID 67798743) has the molecular formula C36H49N7O3 and a molecular weight of 627.83 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17E)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]-2-oxoethylidene]-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17E)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]-2-oxoethylidene]-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
PubChem CID67798743
Molecular FormulaC36H49N7O3
Molecular Weight627.83 g/mol
Exact Mass627.39
IUPAC Name(8S,9S,10R,13S,14S,17E)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]-2-oxoethylidene]-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)/C(=C/C(=O)N3CCN(c4nc(N5CCCC5)nc(N5CCCC5)n4)CC3)CC[C@@H]12
InChIInChI=1S/C36H49N7O3/c1-35-12-11-26(44)21-24(35)7-9-27-28-10-8-25(36(28,2)23-29(45)31(27)35)22-30(46)40-17-19-43(20-18-40)34-38-32(41-13-3-4-14-41)37-33(39-34)42-15-5-6-16-42/h21-22,27-28,31H,3-20,23H2,1-2H3/b25-22+/t27-,28-,31+,35-,36+/m0/s1
InChIKeyVIYVLOGLYUAYJG-FEENFMIBSA-N
XLogP4.36
TPSA102.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.83
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'steroid_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (8S,9S,10R,13S,14S,17E)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]-2-oxoethylidene]-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17E)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]-2-oxoethylidene]-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione?
The IUPAC name of (8S,9S,10R,13S,14S,17E)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]-2-oxoethylidene]-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione (CID 67798743) is (8S,9S,10R,13S,14S,17E)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]-2-oxoethylidene]-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione.
What is the SMILES notation for (8S,9S,10R,13S,14S,17E)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]-2-oxoethylidene]-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione?
The canonical SMILES for (8S,9S,10R,13S,14S,17E)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]-2-oxoethylidene]-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)/C(=C/C(=O)N3CCN(c4nc(N5CCCC5)nc(N5CCCC5)n4)CC3)CC[C@@H]12.
What is the InChIKey of (8S,9S,10R,13S,14S,17E)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]-2-oxoethylidene]-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione?
The InChIKey is VIYVLOGLYUAYJG-FEENFMIBSA-N. The full InChI is InChI=1S/C36H49N7O3/c1-35-12-11-26(44)21-24(35)7-9-27-28-10-8-25(36(28,2)23-29(45)31(27)35)22-30(46)40-17-19-43(20-18-40)34-38-32(41-13-3-4-14-41)37-33(39-34)42-15-5-6-16-42/h21-22,27-28,31H,3-20,23H2,1-2H3/b25-22+/t27-,28-,31+,35-,36+/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,17E)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]-2-oxoethylidene]-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione?
(8S,9S,10R,13S,14S,17E)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]-2-oxoethylidene]-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione has a molecular weight of 627.83 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17E)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]-2-oxoethylidene]-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione is sourced from PubChem (CID 67798743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).