(2S)-1-[2-[(Z)-[(8S,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]pyrrolidine-2-carboxylic acid

C28H38N2O5 — CID 172916713

About (2S)-1-[2-[(Z)-[(8S,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]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[(Z)-[(8S,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]pyrrolidine-2-carboxylic acid (PubChem CID 172916713) has the molecular formula C28H38N2O5 and a molecular weight of 482.62 g/mol. Its IUPAC name is (2S)-1-[2-[(Z)-[(8S,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]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[2-[(Z)-[(8S,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]pyrrolidine-2-carboxylic acid
• PubChem CID: 172916713
• Molecular Formula: C28H38N2O5
• Molecular Weight: 482.62 g/mol
• Exact Mass: 482.28
• IUPAC Name: (2S)-1-[2-[(Z)-[(8S,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]pyrrolidine-2-carboxylic acid
• SMILES: C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)N5CCC[C@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C28H38N2O5/c1-4-28(34)14-11-22-20-8-7-18-16-19(9-12-26(18,2)21(20)10-13-27(22,28)3)29-35-17-24(31)30-15-5-6-23(30)25(32)33/h1,16,20-23,34H,5-15,17H2,2-3H3,(H,32,33)/b29-19-/t20-,21-,22+,23-,26-,27-,28+/m0/s1
• InChIKey: TZFHCLYNRGASPW-CPSULIRQSA-N
• XLogP: 3.76
• TPSA: 99.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.62
LogP ≤ 5	3.76
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 (2S)-1-[2-[(Z)-[(8S,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]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[2-[(Z)-[(8S,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]pyrrolidine-2-carboxylic acid (CID 172916713) is (2S)-1-[2-[(Z)-[(8S,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]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[2-[(Z)-[(8S,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]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[2-[(Z)-[(8S,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]pyrrolidine-2-carboxylic acid is C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)N5CCC[C@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C.

What is the InChIKey of (2S)-1-[2-[(Z)-[(8S,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]pyrrolidine-2-carboxylic acid?

The InChIKey is TZFHCLYNRGASPW-CPSULIRQSA-N. The full InChI is InChI=1S/C28H38N2O5/c1-4-28(34)14-11-22-20-8-7-18-16-19(9-12-26(18,2)21(20)10-13-27(22,28)3)29-35-17-24(31)30-15-5-6-23(30)25(32)33/h1,16,20-23,34H,5-15,17H2,2-3H3,(H,32,33)/b29-19-/t20-,21-,22+,23-,26-,27-,28+/m0/s1.

What are the key properties of (2S)-1-[2-[(Z)-[(8S,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]pyrrolidine-2-carboxylic acid?

(2S)-1-[2-[(Z)-[(8S,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]pyrrolidine-2-carboxylic acid has a molecular weight of 482.62 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[(Z)-[(8S,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]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 172916713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).