[(13S,15R,17E)-2-iodo-17-methoxyimino-4,13-dimethyl-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-(dimethylamino)acetate

C31H41IN4O4S — CID 172989240

About [(13S,15R,17E)-2-iodo-17-methoxyimino-4,13-dimethyl-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-(dimethylamino)acetate

[(13S,15R,17E)-2-iodo-17-methoxyimino-4,13-dimethyl-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-(dimethylamino)acetate (PubChem CID 172989240) has the molecular formula C31H41IN4O4S and a molecular weight of 692.66 g/mol. Its IUPAC name is [(13S,15R,17E)-2-iodo-17-methoxyimino-4,13-dimethyl-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-(dimethylamino)acetate.

Molecular Properties

• Compound Name: [(13S,15R,17E)-2-iodo-17-methoxyimino-4,13-dimethyl-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-(dimethylamino)acetate
• PubChem CID: 172989240
• Molecular Formula: C31H41IN4O4S
• Molecular Weight: 692.66 g/mol
• Exact Mass: 692.19
• IUPAC Name: [(13S,15R,17E)-2-iodo-17-methoxyimino-4,13-dimethyl-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-(dimethylamino)acetate
• SMILES: CO/N=C1\CC(CCC(=O)Nc2ncc(C)s2)C2C3CCc4c(cc(I)c(OC(=O)CN(C)C)c4C)C3CC[C@]12C
• InChI: InChI=1S/C31H41IN4O4S/c1-17-15-33-30(41-17)34-26(37)10-7-19-13-25(35-39-6)31(3)12-11-21-22(28(19)31)9-8-20-18(2)29(24(32)14-23(20)21)40-27(38)16-36(4)5/h14-15,19,21-22,28H,7-13,16H2,1-6H3,(H,33,34,37)/b35-25+/t19?,21?,22?,28?,31-/m1/s1
• InChIKey: DBQYVEDMPXCWDY-NWHPAZRESA-N
• XLogP: 6.34
• TPSA: 93.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.66
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(13S,15R,17E)-2-iodo-17-methoxyimino-4,13-dimethyl-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-(dimethylamino)acetate?

The IUPAC name of [(13S,15R,17E)-2-iodo-17-methoxyimino-4,13-dimethyl-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-(dimethylamino)acetate (CID 172989240) is [(13S,15R,17E)-2-iodo-17-methoxyimino-4,13-dimethyl-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-(dimethylamino)acetate.

What is the SMILES notation for [(13S,15R,17E)-2-iodo-17-methoxyimino-4,13-dimethyl-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-(dimethylamino)acetate?

The canonical SMILES for [(13S,15R,17E)-2-iodo-17-methoxyimino-4,13-dimethyl-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-(dimethylamino)acetate is CO/N=C1\CC(CCC(=O)Nc2ncc(C)s2)C2C3CCc4c(cc(I)c(OC(=O)CN(C)C)c4C)C3CC[C@]12C.

What is the InChIKey of [(13S,15R,17E)-2-iodo-17-methoxyimino-4,13-dimethyl-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-(dimethylamino)acetate?

The InChIKey is DBQYVEDMPXCWDY-NWHPAZRESA-N. The full InChI is InChI=1S/C31H41IN4O4S/c1-17-15-33-30(41-17)34-26(37)10-7-19-13-25(35-39-6)31(3)12-11-21-22(28(19)31)9-8-20-18(2)29(24(32)14-23(20)21)40-27(38)16-36(4)5/h14-15,19,21-22,28H,7-13,16H2,1-6H3,(H,33,34,37)/b35-25+/t19?,21?,22?,28?,31-/m1/s1.

What are the key properties of [(13S,15R,17E)-2-iodo-17-methoxyimino-4,13-dimethyl-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-(dimethylamino)acetate?

[(13S,15R,17E)-2-iodo-17-methoxyimino-4,13-dimethyl-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-(dimethylamino)acetate has a molecular weight of 692.66 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(13S,15R,17E)-2-iodo-17-methoxyimino-4,13-dimethyl-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-(dimethylamino)acetate is sourced from PubChem (CID 172989240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).