3-O-tert-butyl 1-O-[(13S,15R,17E)-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-(methylamino)propanedioate

C34H46N4O6S — CID 140823652

About 3-O-tert-butyl 1-O-[(13S,15R,17E)-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-(methylamino)propanedioate

3-O-tert-butyl 1-O-[(13S,15R,17E)-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-(methylamino)propanedioate (PubChem CID 140823652) has the molecular formula C34H46N4O6S and a molecular weight of 638.83 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-[(13S,15R,17E)-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-(methylamino)propanedioate.

Molecular Properties

• Compound Name: 3-O-tert-butyl 1-O-[(13S,15R,17E)-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-(methylamino)propanedioate
• PubChem CID: 140823652
• Molecular Formula: C34H46N4O6S
• Molecular Weight: 638.83 g/mol
• Exact Mass: 638.31
• IUPAC Name: 3-O-tert-butyl 1-O-[(13S,15R,17E)-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-(methylamino)propanedioate
• SMILES: CNC(C(=O)Oc1ccc2c(c1)CCC1C2CC[C@]2(C)/C(=N/OC)CC(CCC(=O)Nc3ncc(C)s3)C12)C(=O)OC(C)(C)C
• InChI: InChI=1S/C34H46N4O6S/c1-19-18-36-32(45-19)37-27(39)13-9-21-17-26(38-42-7)34(5)15-14-24-23-12-10-22(16-20(23)8-11-25(24)28(21)34)43-30(40)29(35-6)31(41)44-33(2,3)4/h10,12,16,18,21,24-25,28-29,35H,8-9,11,13-15,17H2,1-7H3,(H,36,37,39)/b38-26+/t21?,24?,25?,28?,29?,34-/m1/s1
• InChIKey: HKWUHMNWYUBFOJ-LCLQRVNASA-N
• XLogP: 5.79
• TPSA: 128.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.83
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 3-O-tert-butyl 1-O-[(13S,15R,17E)-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-(methylamino)propanedioate?

The IUPAC name of 3-O-tert-butyl 1-O-[(13S,15R,17E)-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-(methylamino)propanedioate (CID 140823652) is 3-O-tert-butyl 1-O-[(13S,15R,17E)-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-(methylamino)propanedioate.

What is the SMILES notation for 3-O-tert-butyl 1-O-[(13S,15R,17E)-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-(methylamino)propanedioate?

The canonical SMILES for 3-O-tert-butyl 1-O-[(13S,15R,17E)-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-(methylamino)propanedioate is CNC(C(=O)Oc1ccc2c(c1)CCC1C2CC[C@]2(C)/C(=N/OC)CC(CCC(=O)Nc3ncc(C)s3)C12)C(=O)OC(C)(C)C.

What is the InChIKey of 3-O-tert-butyl 1-O-[(13S,15R,17E)-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-(methylamino)propanedioate?

The InChIKey is HKWUHMNWYUBFOJ-LCLQRVNASA-N. The full InChI is InChI=1S/C34H46N4O6S/c1-19-18-36-32(45-19)37-27(39)13-9-21-17-26(38-42-7)34(5)15-14-24-23-12-10-22(16-20(23)8-11-25(24)28(21)34)43-30(40)29(35-6)31(41)44-33(2,3)4/h10,12,16,18,21,24-25,28-29,35H,8-9,11,13-15,17H2,1-7H3,(H,36,37,39)/b38-26+/t21?,24?,25?,28?,29?,34-/m1/s1.

What are the key properties of 3-O-tert-butyl 1-O-[(13S,15R,17E)-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-(methylamino)propanedioate?

3-O-tert-butyl 1-O-[(13S,15R,17E)-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-(methylamino)propanedioate has a molecular weight of 638.83 g/mol, XLogP of 5.79, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-tert-butyl 1-O-[(13S,15R,17E)-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-(methylamino)propanedioate is sourced from PubChem (CID 140823652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).