[(13S,15R,17E)-2-tert-butyl-17-methoxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2-morpholin-4-ylacetate

C36H50N4O5S — CID 121440031

IUPAC[(13S,15R,17E)-2-tert-butyl-17-methoxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2-morpholin-4-ylacetate
SMILESCO/N=C1\CC(CCC(=O)Nc2ncc(C)s2)C2C3CCc4cc(OC(=O)CN5CCOCC5)c(C(C)(C)C)cc4C3CC[C@]12C
InChIInChI=1S/C36H50N4O5S/c1-22-20-37-34(46-22)38-31(41)10-8-24-18-30(39-43-6)36(5)12-11-25-26(33(24)36)9-7-23-17-29(28(19-27(23)25)35(2,3)4)45-32(42)21-40-13-15-44-16-14-40/h17,19-20,24-26,33H,7-16,18,21H2,1-6H3,(H,37,38,41)/b39-30+/t24?,25?,26?,33?,36-/m1/s1
InChIKeyXZRNLWDQYPXMKU-XFIXDKLGSA-N
MW650.89 g/mol
LogP6.49
Rot. Bonds8

About [(13S,15R,17E)-2-tert-butyl-17-methoxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2-morpholin-4-ylacetate

[(13S,15R,17E)-2-tert-butyl-17-methoxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2-morpholin-4-ylacetate (PubChem CID 121440031) has the molecular formula C36H50N4O5S and a molecular weight of 650.89 g/mol. Its IUPAC name is [(13S,15R,17E)-2-tert-butyl-17-methoxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2-morpholin-4-ylacetate.

Molecular Properties

Compound Name[(13S,15R,17E)-2-tert-butyl-17-methoxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2-morpholin-4-ylacetate
PubChem CID121440031
Molecular FormulaC36H50N4O5S
Molecular Weight650.89 g/mol
Exact Mass650.35
IUPAC Name[(13S,15R,17E)-2-tert-butyl-17-methoxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2-morpholin-4-ylacetate
SMILESCO/N=C1\CC(CCC(=O)Nc2ncc(C)s2)C2C3CCc4cc(OC(=O)CN5CCOCC5)c(C(C)(C)C)cc4C3CC[C@]12C
InChIInChI=1S/C36H50N4O5S/c1-22-20-37-34(46-22)38-31(41)10-8-24-18-30(39-43-6)36(5)12-11-25-26(33(24)36)9-7-23-17-29(28(19-27(23)25)35(2,3)4)45-32(42)21-40-13-15-44-16-14-40/h17,19-20,24-26,33H,7-16,18,21H2,1-6H3,(H,37,38,41)/b39-30+/t24?,25?,26?,33?,36-/m1/s1
InChIKeyXZRNLWDQYPXMKU-XFIXDKLGSA-N
XLogP6.49
TPSA102.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.89
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(13S,15R,17E)-2-tert-butyl-17-methoxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2-morpholin-4-ylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(13S,15R,17E)-2-tert-butyl-17-methoxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2-morpholin-4-ylacetate?
The IUPAC name of [(13S,15R,17E)-2-tert-butyl-17-methoxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2-morpholin-4-ylacetate (CID 121440031) is [(13S,15R,17E)-2-tert-butyl-17-methoxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2-morpholin-4-ylacetate.
What is the SMILES notation for [(13S,15R,17E)-2-tert-butyl-17-methoxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2-morpholin-4-ylacetate?
The canonical SMILES for [(13S,15R,17E)-2-tert-butyl-17-methoxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2-morpholin-4-ylacetate is CO/N=C1\CC(CCC(=O)Nc2ncc(C)s2)C2C3CCc4cc(OC(=O)CN5CCOCC5)c(C(C)(C)C)cc4C3CC[C@]12C.
What is the InChIKey of [(13S,15R,17E)-2-tert-butyl-17-methoxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2-morpholin-4-ylacetate?
The InChIKey is XZRNLWDQYPXMKU-XFIXDKLGSA-N. The full InChI is InChI=1S/C36H50N4O5S/c1-22-20-37-34(46-22)38-31(41)10-8-24-18-30(39-43-6)36(5)12-11-25-26(33(24)36)9-7-23-17-29(28(19-27(23)25)35(2,3)4)45-32(42)21-40-13-15-44-16-14-40/h17,19-20,24-26,33H,7-16,18,21H2,1-6H3,(H,37,38,41)/b39-30+/t24?,25?,26?,33?,36-/m1/s1.
What are the key properties of [(13S,15R,17E)-2-tert-butyl-17-methoxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2-morpholin-4-ylacetate?
[(13S,15R,17E)-2-tert-butyl-17-methoxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2-morpholin-4-ylacetate has a molecular weight of 650.89 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S,15R,17E)-2-tert-butyl-17-methoxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2-morpholin-4-ylacetate is sourced from PubChem (CID 121440031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).