(2S,4R)-1-[2-[(Z)-[(8R,9S,10R,13S,14R,17S)-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]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylic acid

C28H38N2O6 — CID 172922955

About (2S,4R)-1-[2-[(Z)-[(8R,9S,10R,13S,14R,17S)-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]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[2-[(Z)-[(8R,9S,10R,13S,14R,17S)-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]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 172922955) has the molecular formula C28H38N2O6 and a molecular weight of 498.62 g/mol. Its IUPAC name is (2S,4R)-1-[2-[(Z)-[(8R,9S,10R,13S,14R,17S)-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]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[(Z)-[(8R,9S,10R,13S,14R,17S)-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]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
• PubChem CID: 172922955
• Molecular Formula: C28H38N2O6
• Molecular Weight: 498.62 g/mol
• Exact Mass: 498.27
• IUPAC Name: (2S,4R)-1-[2-[(Z)-[(8R,9S,10R,13S,14R,17S)-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]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
• SMILES: C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5C[C@H](O)C[C@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C28H38N2O6/c1-4-28(35)12-9-22-20-6-5-17-13-18(7-10-26(17,2)21(20)8-11-27(22,28)3)29-36-16-24(32)30-15-19(31)14-23(30)25(33)34/h1,13,19-23,31,35H,5-12,14-16H2,2-3H3,(H,33,34)/b29-18-/t19-,20-,21+,22-,23+,26+,27+,28-/m1/s1
• InChIKey: QHCQNAGGXZTXNU-NIKJQVEESA-N
• XLogP: 2.73
• TPSA: 119.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.62
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 (2S,4R)-1-[2-[(Z)-[(8R,9S,10R,13S,14R,17S)-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]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-1-[2-[(Z)-[(8R,9S,10R,13S,14R,17S)-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]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 172922955) is (2S,4R)-1-[2-[(Z)-[(8R,9S,10R,13S,14R,17S)-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]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-1-[2-[(Z)-[(8R,9S,10R,13S,14R,17S)-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]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-1-[2-[(Z)-[(8R,9S,10R,13S,14R,17S)-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]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylic acid is C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5C[C@H](O)C[C@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C.

What is the InChIKey of (2S,4R)-1-[2-[(Z)-[(8R,9S,10R,13S,14R,17S)-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]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The InChIKey is QHCQNAGGXZTXNU-NIKJQVEESA-N. The full InChI is InChI=1S/C28H38N2O6/c1-4-28(35)12-9-22-20-6-5-17-13-18(7-10-26(17,2)21(20)8-11-27(22,28)3)29-36-16-24(32)30-15-19(31)14-23(30)25(33)34/h1,13,19-23,31,35H,5-12,14-16H2,2-3H3,(H,33,34)/b29-18-/t19-,20-,21+,22-,23+,26+,27+,28-/m1/s1.

What are the key properties of (2S,4R)-1-[2-[(Z)-[(8R,9S,10R,13S,14R,17S)-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]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylic acid?

(2S,4R)-1-[2-[(Z)-[(8R,9S,10R,13S,14R,17S)-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]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 498.62 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[(Z)-[(8R,9S,10R,13S,14R,17S)-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]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 172922955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).