1-[(Z)-[(17R)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxypropan-2-one

C21H27NO4 — CID 91375728

About 1-[(Z)-[(17R)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxypropan-2-one

1-[(Z)-[(17R)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxypropan-2-one (PubChem CID 91375728) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-[(Z)-[(17R)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxypropan-2-one.

Molecular Properties

• Compound Name: 1-[(Z)-[(17R)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxypropan-2-one
• PubChem CID: 91375728
• Molecular Formula: C21H27NO4
• Molecular Weight: 357.45 g/mol
• Exact Mass: 357.19
• IUPAC Name: 1-[(Z)-[(17R)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxypropan-2-one
• SMILES: CC(=O)CO/N=C1/CC2C(CCC3(C)C2CC[C@H]3O)c2ccc(O)cc21
• InChI: InChI=1S/C21H27NO4/c1-12(23)11-26-22-19-10-16-15(14-4-3-13(24)9-17(14)19)7-8-21(2)18(16)5-6-20(21)25/h3-4,9,15-16,18,20,24-25H,5-8,10-11H2,1-2H3/b22-19-/t15?,16?,18?,20-,21?/m1/s1
• InChIKey: YRQUBNLSTSEHQS-QLFJSFAKSA-N
• XLogP: 3.38
• TPSA: 79.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.45
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[(17R)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxypropan-2-one?

The IUPAC name of 1-[(Z)-[(17R)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxypropan-2-one (CID 91375728) is 1-[(Z)-[(17R)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxypropan-2-one.

What is the SMILES notation for 1-[(Z)-[(17R)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxypropan-2-one?

The canonical SMILES for 1-[(Z)-[(17R)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxypropan-2-one is CC(=O)CO/N=C1/CC2C(CCC3(C)C2CC[C@H]3O)c2ccc(O)cc21.

What is the InChIKey of 1-[(Z)-[(17R)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxypropan-2-one?

The InChIKey is YRQUBNLSTSEHQS-QLFJSFAKSA-N. The full InChI is InChI=1S/C21H27NO4/c1-12(23)11-26-22-19-10-16-15(14-4-3-13(24)9-17(14)19)7-8-21(2)18(16)5-6-20(21)25/h3-4,9,15-16,18,20,24-25H,5-8,10-11H2,1-2H3/b22-19-/t15?,16?,18?,20-,21?/m1/s1.

What are the key properties of 1-[(Z)-[(17R)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxypropan-2-one?

1-[(Z)-[(17R)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxypropan-2-one has a molecular weight of 357.45 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-[(17R)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxypropan-2-one is sourced from PubChem (CID 91375728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).