(2S)-2-[[(2S)-2-[[2-[(E)-[(8S,9R,10R,13S,14S,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]oxyacetyl]amino]propanoyl]amino]hexanoic acid

C32H49N3O7 — CID 125037213

About (2S)-2-[[(2S)-2-[[2-[(E)-[(8S,9R,10R,13S,14S,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]oxyacetyl]amino]propanoyl]amino]hexanoic acid

(2S)-2-[[(2S)-2-[[2-[(E)-[(8S,9R,10R,13S,14S,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]oxyacetyl]amino]propanoyl]amino]hexanoic acid (PubChem CID 125037213) has the molecular formula C32H49N3O7 and a molecular weight of 587.76 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[(E)-[(8S,9R,10R,13S,14S,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]oxyacetyl]amino]propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-[(E)-[(8S,9R,10R,13S,14S,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]oxyacetyl]amino]propanoyl]amino]hexanoic acid
• PubChem CID: 125037213
• Molecular Formula: C32H49N3O7
• Molecular Weight: 587.76 g/mol
• Exact Mass: 587.36
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[(E)-[(8S,9R,10R,13S,14S,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]oxyacetyl]amino]propanoyl]amino]hexanoic acid
• SMILES: CCCC[C@H](NC(=O)[C@H](C)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H](CC[C@@]4(C)[C@H]3CC[C@]4(O)C(C)=O)[C@@]2(C)CC1)C(=O)O
• InChI: InChI=1S/C32H49N3O7/c1-6-7-8-26(29(39)40)34-28(38)19(2)33-27(37)18-42-35-22-11-14-30(4)21(17-22)9-10-23-24(30)12-15-31(5)25(23)13-16-32(31,41)20(3)36/h17,19,23-26,41H,6-16,18H2,1-5H3,(H,33,37)(H,34,38)(H,39,40)/b35-22+/t19-,23-,24+,25-,26-,30-,31-,32-/m0/s1
• InChIKey: VPBDKCJWEFIYJT-PAVRJUMXSA-N
• XLogP: 3.91
• TPSA: 154.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.76
LogP ≤ 5	3.91
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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[(E)-[(8S,9R,10R,13S,14S,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]oxyacetyl]amino]propanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[2-[(E)-[(8S,9R,10R,13S,14S,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]oxyacetyl]amino]propanoyl]amino]hexanoic acid (CID 125037213) is (2S)-2-[[(2S)-2-[[2-[(E)-[(8S,9R,10R,13S,14S,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]oxyacetyl]amino]propanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[(E)-[(8S,9R,10R,13S,14S,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]oxyacetyl]amino]propanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[(E)-[(8S,9R,10R,13S,14S,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]oxyacetyl]amino]propanoyl]amino]hexanoic acid is CCCC[C@H](NC(=O)[C@H](C)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H](CC[C@@]4(C)[C@H]3CC[C@]4(O)C(C)=O)[C@@]2(C)CC1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[(E)-[(8S,9R,10R,13S,14S,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]oxyacetyl]amino]propanoyl]amino]hexanoic acid?

The InChIKey is VPBDKCJWEFIYJT-PAVRJUMXSA-N. The full InChI is InChI=1S/C32H49N3O7/c1-6-7-8-26(29(39)40)34-28(38)19(2)33-27(37)18-42-35-22-11-14-30(4)21(17-22)9-10-23-24(30)12-15-31(5)25(23)13-16-32(31,41)20(3)36/h17,19,23-26,41H,6-16,18H2,1-5H3,(H,33,37)(H,34,38)(H,39,40)/b35-22+/t19-,23-,24+,25-,26-,30-,31-,32-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[2-[(E)-[(8S,9R,10R,13S,14S,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]oxyacetyl]amino]propanoyl]amino]hexanoic acid?

(2S)-2-[[(2S)-2-[[2-[(E)-[(8S,9R,10R,13S,14S,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]oxyacetyl]amino]propanoyl]amino]hexanoic acid has a molecular weight of 587.76 g/mol, XLogP of 3.91, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[2-[(E)-[(8S,9R,10R,13S,14S,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]oxyacetyl]amino]propanoyl]amino]hexanoic acid is sourced from PubChem (CID 125037213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).