(2,5-dioxopyrrolidin-1-yl) 2-[(Z)-[(8S,9S,10R,13S,14R,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate

C27H36N2O7 — CID 172972262

About (2,5-dioxopyrrolidin-1-yl) 2-[(Z)-[(8S,9S,10R,13S,14R,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate

(2,5-dioxopyrrolidin-1-yl) 2-[(Z)-[(8S,9S,10R,13S,14R,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate (PubChem CID 172972262) has the molecular formula C27H36N2O7 and a molecular weight of 500.59 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[(Z)-[(8S,9S,10R,13S,14R,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 2-[(Z)-[(8S,9S,10R,13S,14R,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate
• PubChem CID: 172972262
• Molecular Formula: C27H36N2O7
• Molecular Weight: 500.59 g/mol
• Exact Mass: 500.25
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 2-[(Z)-[(8S,9S,10R,13S,14R,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate
• SMILES: CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C27H36N2O7/c1-16(30)27(34)13-10-21-19-5-4-17-14-18(8-11-25(17,2)20(19)9-12-26(21,27)3)28-35-15-24(33)36-29-22(31)6-7-23(29)32/h14,19-21,34H,4-13,15H2,1-3H3/b28-18-/t19-,20-,21+,25-,26-,27-/m0/s1
• InChIKey: PSAMTLNRYUSJGZ-XKAOEJQUSA-N
• XLogP: 3.25
• TPSA: 122.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.59
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[(Z)-[(8S,9S,10R,13S,14R,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[(Z)-[(8S,9S,10R,13S,14R,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate (CID 172972262) is (2,5-dioxopyrrolidin-1-yl) 2-[(Z)-[(8S,9S,10R,13S,14R,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[(Z)-[(8S,9S,10R,13S,14R,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[(Z)-[(8S,9S,10R,13S,14R,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate is CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[(Z)-[(8S,9S,10R,13S,14R,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate?

The InChIKey is PSAMTLNRYUSJGZ-XKAOEJQUSA-N. The full InChI is InChI=1S/C27H36N2O7/c1-16(30)27(34)13-10-21-19-5-4-17-14-18(8-11-25(17,2)20(19)9-12-26(21,27)3)28-35-15-24(33)36-29-22(31)6-7-23(29)32/h14,19-21,34H,4-13,15H2,1-3H3/b28-18-/t19-,20-,21+,25-,26-,27-/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[(Z)-[(8S,9S,10R,13S,14R,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate?

(2,5-dioxopyrrolidin-1-yl) 2-[(Z)-[(8S,9S,10R,13S,14R,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate has a molecular weight of 500.59 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 2-[(Z)-[(8S,9S,10R,13S,14R,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate is sourced from PubChem (CID 172972262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).