N-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]-6-[(2R)-2-hydroxy-5-oxo-3-sulfanylpyrrolidin-1-yl]hexanamide

C28H39N3O4S — CID 130461699

About N-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]-6-[(2R)-2-hydroxy-5-oxo-3-sulfanylpyrrolidin-1-yl]hexanamide

N-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]-6-[(2R)-2-hydroxy-5-oxo-3-sulfanylpyrrolidin-1-yl]hexanamide (PubChem CID 130461699) has the molecular formula C28H39N3O4S and a molecular weight of 513.70 g/mol. Its IUPAC name is N-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]-6-[(2R)-2-hydroxy-5-oxo-3-sulfanylpyrrolidin-1-yl]hexanamide.

Molecular Properties

• Compound Name: N-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]-6-[(2R)-2-hydroxy-5-oxo-3-sulfanylpyrrolidin-1-yl]hexanamide
• PubChem CID: 130461699
• Molecular Formula: C28H39N3O4S
• Molecular Weight: 513.70 g/mol
• Exact Mass: 513.27
• IUPAC Name: N-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]-6-[(2R)-2-hydroxy-5-oxo-3-sulfanylpyrrolidin-1-yl]hexanamide
• SMILES: CC12CCC3c4ccc(O)cc4CCC3C1CC/C2=N\NC(=O)CCCCCN1C(=O)CC(S)[C@H]1O
• InChI: InChI=1S/C28H39N3O4S/c1-28-13-12-20-19-9-7-18(32)15-17(19)6-8-21(20)22(28)10-11-24(28)29-30-25(33)5-3-2-4-14-31-26(34)16-23(36)27(31)35/h7,9,15,20-23,27,32,35-36H,2-6,8,10-14,16H2,1H3,(H,30,33)/b29-24+/t20?,21?,22?,23?,27-,28?/m1/s1
• InChIKey: OQTFJUAMJILCHO-SZZYXLFTSA-N
• XLogP: 4.13
• TPSA: 102.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.70
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]-6-[(2R)-2-hydroxy-5-oxo-3-sulfanylpyrrolidin-1-yl]hexanamide?

The IUPAC name of N-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]-6-[(2R)-2-hydroxy-5-oxo-3-sulfanylpyrrolidin-1-yl]hexanamide (CID 130461699) is N-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]-6-[(2R)-2-hydroxy-5-oxo-3-sulfanylpyrrolidin-1-yl]hexanamide.

What is the SMILES notation for N-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]-6-[(2R)-2-hydroxy-5-oxo-3-sulfanylpyrrolidin-1-yl]hexanamide?

The canonical SMILES for N-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]-6-[(2R)-2-hydroxy-5-oxo-3-sulfanylpyrrolidin-1-yl]hexanamide is CC12CCC3c4ccc(O)cc4CCC3C1CC/C2=N\NC(=O)CCCCCN1C(=O)CC(S)[C@H]1O.

What is the InChIKey of N-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]-6-[(2R)-2-hydroxy-5-oxo-3-sulfanylpyrrolidin-1-yl]hexanamide?

The InChIKey is OQTFJUAMJILCHO-SZZYXLFTSA-N. The full InChI is InChI=1S/C28H39N3O4S/c1-28-13-12-20-19-9-7-18(32)15-17(19)6-8-21(20)22(28)10-11-24(28)29-30-25(33)5-3-2-4-14-31-26(34)16-23(36)27(31)35/h7,9,15,20-23,27,32,35-36H,2-6,8,10-14,16H2,1H3,(H,30,33)/b29-24+/t20?,21?,22?,23?,27-,28?/m1/s1.

What are the key properties of N-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]-6-[(2R)-2-hydroxy-5-oxo-3-sulfanylpyrrolidin-1-yl]hexanamide?

N-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]-6-[(2R)-2-hydroxy-5-oxo-3-sulfanylpyrrolidin-1-yl]hexanamide has a molecular weight of 513.70 g/mol, XLogP of 4.13, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]-6-[(2R)-2-hydroxy-5-oxo-3-sulfanylpyrrolidin-1-yl]hexanamide is sourced from PubChem (CID 130461699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).