N-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-[[(8S,9S,10R,13R,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetamide

C38H52N2O4 — CID 163073082

About N-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-[[(8S,9S,10R,13R,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetamide

N-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-[[(8S,9S,10R,13R,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetamide (PubChem CID 163073082) has the molecular formula C38H52N2O4 and a molecular weight of 600.84 g/mol. Its IUPAC name is N-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-[[(8S,9S,10R,13R,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetamide.

Molecular Properties

• Compound Name: N-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-[[(8S,9S,10R,13R,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetamide
• PubChem CID: 163073082
• Molecular Formula: C38H52N2O4
• Molecular Weight: 600.84 g/mol
• Exact Mass: 600.39
• IUPAC Name: N-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-[[(8S,9S,10R,13R,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetamide
• SMILES: C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)NCC[C@@]5(c6ccccc6)CCOC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@]21C
• InChI: InChI=1S/C38H52N2O4/c1-6-38(42)19-16-32-30-13-12-28-24-29(14-17-35(28,4)31(30)15-18-36(32,38)5)40-44-25-33(41)39-22-20-37(27-10-8-7-9-11-27)21-23-43-34(2,3)26-37/h1,7-11,24,30-32,42H,12-23,25-26H2,2-5H3,(H,39,41)/t30-,31-,32+,35-,36+,37+,38-/m0/s1
• InChIKey: LGDIDFRWJWLEEK-GAIRTICYSA-N
• XLogP: 6.72
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.84
LogP ≤ 5	6.72
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-[[(8S,9S,10R,13R,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetamide?

The IUPAC name of N-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-[[(8S,9S,10R,13R,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetamide (CID 163073082) is N-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-[[(8S,9S,10R,13R,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetamide.

What is the SMILES notation for N-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-[[(8S,9S,10R,13R,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetamide?

The canonical SMILES for N-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-[[(8S,9S,10R,13R,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetamide is C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)NCC[C@@]5(c6ccccc6)CCOC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@]21C.

What is the InChIKey of N-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-[[(8S,9S,10R,13R,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetamide?

The InChIKey is LGDIDFRWJWLEEK-GAIRTICYSA-N. The full InChI is InChI=1S/C38H52N2O4/c1-6-38(42)19-16-32-30-13-12-28-24-29(14-17-35(28,4)31(30)15-18-36(32,38)5)40-44-25-33(41)39-22-20-37(27-10-8-7-9-11-27)21-23-43-34(2,3)26-37/h1,7-11,24,30-32,42H,12-23,25-26H2,2-5H3,(H,39,41)/t30-,31-,32+,35-,36+,37+,38-/m0/s1.

What are the key properties of N-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-[[(8S,9S,10R,13R,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetamide?

N-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-[[(8S,9S,10R,13R,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetamide has a molecular weight of 600.84 g/mol, XLogP of 6.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-[[(8S,9S,10R,13R,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetamide is sourced from PubChem (CID 163073082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).