(17-imino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carboxylate

C25H32N2O3 — CID 168917989

IUPAC(17-imino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carboxylate
SMILES[H]/N=C1\CCC2C3CCc4cc(OC(=O)N5CC6COCC6C5)ccc4C3CCC12C
InChIInChI=1S/C25H32N2O3/c1-25-9-8-20-19-5-3-18(30-24(28)27-11-16-13-29-14-17(16)12-27)10-15(19)2-4-21(20)22(25)6-7-23(25)26/h3,5,10,16-17,20-22,26H,2,4,6-9,11-14H2,1H3/b26-23+
InChIKeyDMVCCXCPAJARDQ-WNAAXNPUSA-N
MW408.54 g/mol
LogP4.64
Rot. Bonds1

About (17-imino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carboxylate

(17-imino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carboxylate (PubChem CID 168917989) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is (17-imino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Name(17-imino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carboxylate
PubChem CID168917989
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name(17-imino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carboxylate
SMILES[H]/N=C1\CCC2C3CCc4cc(OC(=O)N5CC6COCC6C5)ccc4C3CCC12C
InChIInChI=1S/C25H32N2O3/c1-25-9-8-20-19-5-3-18(30-24(28)27-11-16-13-29-14-17(16)12-27)10-15(19)2-4-21(20)22(25)6-7-23(25)26/h3,5,10,16-17,20-22,26H,2,4,6-9,11-14H2,1H3/b26-23+
InChIKeyDMVCCXCPAJARDQ-WNAAXNPUSA-N
XLogP4.64
TPSA62.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (17-imino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

(17-imino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) N-[2-(dimethylamino)ethyl]carbamate
CID 168917871
CID 168917713
CID 168917713
CID 168918242
CID 168918242
ethyl [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] carbonate
CID 6949894
[(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 6710682
[(17E)-17-[acetyl(methyl)hydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 54610799
6-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexanoic acid
CID 178072249
(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 635289
[(8'R,9'R,13'S,14'R)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl] acetate
CID 11873015
[(8S,9R,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 3-piperidin-1-ylpropanoate
CID 11873525
(8R,9S,13S,14S)-3-(fluoromethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 90272038
(8R,9S,13S,14S)-3-[fluoro(fluoro)methoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 172516404

Frequently Asked Questions

What is the IUPAC name of (17-imino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of (17-imino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carboxylate (CID 168917989) is (17-imino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for (17-imino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for (17-imino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carboxylate is [H]/N=C1\CCC2C3CCc4cc(OC(=O)N5CC6COCC6C5)ccc4C3CCC12C.
What is the InChIKey of (17-imino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carboxylate?
The InChIKey is DMVCCXCPAJARDQ-WNAAXNPUSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-25-9-8-20-19-5-3-18(30-24(28)27-11-16-13-29-14-17(16)12-27)10-15(19)2-4-21(20)22(25)6-7-23(25)26/h3,5,10,16-17,20-22,26H,2,4,6-9,11-14H2,1H3/b26-23+.
What are the key properties of (17-imino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carboxylate?
(17-imino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carboxylate has a molecular weight of 408.54 g/mol, XLogP of 4.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (17-imino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 168917989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).