(2R,4R)-1-[(2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,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]amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C33H47N3O7 — CID 99569463

About (2R,4R)-1-[(2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,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]amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2R,4R)-1-[(2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,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]amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 99569463) has the molecular formula C33H47N3O7 and a molecular weight of 597.75 g/mol. Its IUPAC name is (2R,4R)-1-[(2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,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]amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R)-1-[(2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,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]amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
• PubChem CID: 99569463
• Molecular Formula: C33H47N3O7
• Molecular Weight: 597.75 g/mol
• Exact Mass: 597.34
• IUPAC Name: (2R,4R)-1-[(2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,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]amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
• SMILES: C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@@H]5C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C33H47N3O7/c1-6-33(42)14-11-25-23-8-7-20-15-21(9-12-31(20,4)24(23)10-13-32(25,33)5)35-43-18-27(38)34-28(19(2)3)29(39)36-17-22(37)16-26(36)30(40)41/h1,15,19,22-26,28,37,42H,7-14,16-18H2,2-5H3,(H,34,38)(H,40,41)/b35-21-/t22-,23-,24+,25+,26-,28+,31+,32+,33-/m1/s1
• InChIKey: CISVREYUELBLRR-OTQNZZBQSA-N
• XLogP: 2.87
• TPSA: 148.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.75
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 (2R,4R)-1-[(2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,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]amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The IUPAC name of (2R,4R)-1-[(2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,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]amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 99569463) is (2R,4R)-1-[(2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,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]amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2R,4R)-1-[(2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,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]amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?

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

What is the InChIKey of (2R,4R)-1-[(2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,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]amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The InChIKey is CISVREYUELBLRR-OTQNZZBQSA-N. The full InChI is InChI=1S/C33H47N3O7/c1-6-33(42)14-11-25-23-8-7-20-15-21(9-12-31(20,4)24(23)10-13-32(25,33)5)35-43-18-27(38)34-28(19(2)3)29(39)36-17-22(37)16-26(36)30(40)41/h1,15,19,22-26,28,37,42H,7-14,16-18H2,2-5H3,(H,34,38)(H,40,41)/b35-21-/t22-,23-,24+,25+,26-,28+,31+,32+,33-/m1/s1.

What are the key properties of (2R,4R)-1-[(2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,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]amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?

(2R,4R)-1-[(2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,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]amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 597.75 g/mol, XLogP of 2.87, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-1-[(2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,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]amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 99569463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).