3-[17-[2-[2-[3-(3-hydroxy-17-methoxyimino-2,4,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)propanoylamino]-1,3-thiazol-5-yl]ethoxyimino]-3-methoxy-2,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide

C56H72N6O6S2 — CID 123633184

IUPAC3-[17-[2-[2-[3-(3-hydroxy-17-methoxyimino-2,4,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)propanoylamino]-1,3-thiazol-5-yl]ethoxyimino]-3-methoxy-2,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
SMILESCON=C1CC(CCC(=O)Nc2ncc(CCON=C3CC(CCC(=O)Nc4ncc(C)s4)C4C5CCc6cc(OC)c(C)cc6C5CCC34C)s2)C2C3CCc4c(cc(C)c(O)c4C)C3CCC12C
InChIInChI=1S/C56H72N6O6S2/c1-30-23-43-34(25-45(30)66-7)9-12-41-39(43)17-20-56(6)47(27-36(50(41)56)11-15-48(63)59-53-57-28-32(3)69-53)62-68-22-19-37-29-58-54(70-37)60-49(64)16-10-35-26-46(61-67-8)55(5)21-18-40-42(51(35)55)14-13-38-33(4)52(65)31(2)24-44(38)40/h23-25,28-29,35-36,39-42,50-51,65H,9-22,26-27H2,1-8H3,(H,57,59,63)(H,58,60,64)
InChIKeySSYUPTPFRZRFDD-UHFFFAOYSA-N
MW989.36 g/mol
LogP12.17
Rot. Bonds14

About 3-[17-[2-[2-[3-(3-hydroxy-17-methoxyimino-2,4,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)propanoylamino]-1,3-thiazol-5-yl]ethoxyimino]-3-methoxy-2,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide

3-[17-[2-[2-[3-(3-hydroxy-17-methoxyimino-2,4,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)propanoylamino]-1,3-thiazol-5-yl]ethoxyimino]-3-methoxy-2,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide (PubChem CID 123633184) has the molecular formula C56H72N6O6S2 and a molecular weight of 989.36 g/mol. Its IUPAC name is 3-[17-[2-[2-[3-(3-hydroxy-17-methoxyimino-2,4,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)propanoylamino]-1,3-thiazol-5-yl]ethoxyimino]-3-methoxy-2,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[17-[2-[2-[3-(3-hydroxy-17-methoxyimino-2,4,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)propanoylamino]-1,3-thiazol-5-yl]ethoxyimino]-3-methoxy-2,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
PubChem CID123633184
Molecular FormulaC56H72N6O6S2
Molecular Weight989.36 g/mol
Exact Mass988.50
IUPAC Name3-[17-[2-[2-[3-(3-hydroxy-17-methoxyimino-2,4,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)propanoylamino]-1,3-thiazol-5-yl]ethoxyimino]-3-methoxy-2,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
SMILESCON=C1CC(CCC(=O)Nc2ncc(CCON=C3CC(CCC(=O)Nc4ncc(C)s4)C4C5CCc6cc(OC)c(C)cc6C5CCC34C)s2)C2C3CCc4c(cc(C)c(O)c4C)C3CCC12C
InChIInChI=1S/C56H72N6O6S2/c1-30-23-43-34(25-45(30)66-7)9-12-41-39(43)17-20-56(6)47(27-36(50(41)56)11-15-48(63)59-53-57-28-32(3)69-53)62-68-22-19-37-29-58-54(70-37)60-49(64)16-10-35-26-46(61-67-8)55(5)21-18-40-42(51(35)55)14-13-38-33(4)52(65)31(2)24-44(38)40/h23-25,28-29,35-36,39-42,50-51,65H,9-22,26-27H2,1-8H3,(H,57,59,63)(H,58,60,64)
InChIKeySSYUPTPFRZRFDD-UHFFFAOYSA-N
XLogP12.17
TPSA156.62 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.36
LogP ≤ 512.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[17-[2-[2-[3-(3-hydroxy-17-methoxyimino-2,4,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)propanoylamino]-1,3-thiazol-5-yl]ethoxyimino]-3-methoxy-2,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[17-[2-[2-[3-(3-hydroxy-17-methoxyimino-2,4,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)propanoylamino]-1,3-thiazol-5-yl]ethoxyimino]-3-methoxy-2,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-[17-[2-[2-[3-(3-hydroxy-17-methoxyimino-2,4,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)propanoylamino]-1,3-thiazol-5-yl]ethoxyimino]-3-methoxy-2,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide (CID 123633184) is 3-[17-[2-[2-[3-(3-hydroxy-17-methoxyimino-2,4,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)propanoylamino]-1,3-thiazol-5-yl]ethoxyimino]-3-methoxy-2,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-[17-[2-[2-[3-(3-hydroxy-17-methoxyimino-2,4,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)propanoylamino]-1,3-thiazol-5-yl]ethoxyimino]-3-methoxy-2,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-[17-[2-[2-[3-(3-hydroxy-17-methoxyimino-2,4,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)propanoylamino]-1,3-thiazol-5-yl]ethoxyimino]-3-methoxy-2,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide is CON=C1CC(CCC(=O)Nc2ncc(CCON=C3CC(CCC(=O)Nc4ncc(C)s4)C4C5CCc6cc(OC)c(C)cc6C5CCC34C)s2)C2C3CCc4c(cc(C)c(O)c4C)C3CCC12C.
What is the InChIKey of 3-[17-[2-[2-[3-(3-hydroxy-17-methoxyimino-2,4,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)propanoylamino]-1,3-thiazol-5-yl]ethoxyimino]-3-methoxy-2,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
The InChIKey is SSYUPTPFRZRFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H72N6O6S2/c1-30-23-43-34(25-45(30)66-7)9-12-41-39(43)17-20-56(6)47(27-36(50(41)56)11-15-48(63)59-53-57-28-32(3)69-53)62-68-22-19-37-29-58-54(70-37)60-49(64)16-10-35-26-46(61-67-8)55(5)21-18-40-42(51(35)55)14-13-38-33(4)52(65)31(2)24-44(38)40/h23-25,28-29,35-36,39-42,50-51,65H,9-22,26-27H2,1-8H3,(H,57,59,63)(H,58,60,64).
What are the key properties of 3-[17-[2-[2-[3-(3-hydroxy-17-methoxyimino-2,4,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)propanoylamino]-1,3-thiazol-5-yl]ethoxyimino]-3-methoxy-2,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
3-[17-[2-[2-[3-(3-hydroxy-17-methoxyimino-2,4,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)propanoylamino]-1,3-thiazol-5-yl]ethoxyimino]-3-methoxy-2,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 989.36 g/mol, XLogP of 12.17, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[17-[2-[2-[3-(3-hydroxy-17-methoxyimino-2,4,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)propanoylamino]-1,3-thiazol-5-yl]ethoxyimino]-3-methoxy-2,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 123633184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).