(2S,3S)-2-[[(2R)-2-[[2-[(E)-[(8R,9R,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]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid

C34H51N3O6 — CID 172939619

About (2S,3S)-2-[[(2R)-2-[[2-[(E)-[(8R,9R,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]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(2R)-2-[[2-[(E)-[(8R,9R,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]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid (PubChem CID 172939619) has the molecular formula C34H51N3O6 and a molecular weight of 597.80 g/mol. Its IUPAC name is (2S,3S)-2-[[(2R)-2-[[2-[(E)-[(8R,9R,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]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-[[(2R)-2-[[2-[(E)-[(8R,9R,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]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 172939619
• Molecular Formula: C34H51N3O6
• Molecular Weight: 597.80 g/mol
• Exact Mass: 597.38
• IUPAC Name: (2S,3S)-2-[[(2R)-2-[[2-[(E)-[(8R,9R,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]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
• SMILES: C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C
• InChI: InChI=1S/C34H51N3O6/c1-8-21(5)29(31(40)41)36-30(39)28(20(3)4)35-27(38)19-43-37-23-12-15-32(6)22(18-23)10-11-24-25(32)13-16-33(7)26(24)14-17-34(33,42)9-2/h2,18,20-21,24-26,28-29,42H,8,10-17,19H2,1,3-7H3,(H,35,38)(H,36,39)(H,40,41)/b37-23+/t21-,24+,25+,26+,28+,29-,32-,33-,34+/m0/s1
• InChIKey: VLQKMOAVVQSJIR-VKEMQOLZSA-N
• XLogP: 4.44
• TPSA: 137.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.80
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	4
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,3S)-2-[[(2R)-2-[[2-[(E)-[(8R,9R,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]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of (2S,3S)-2-[[(2R)-2-[[2-[(E)-[(8R,9R,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]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid (CID 172939619) is (2S,3S)-2-[[(2R)-2-[[2-[(E)-[(8R,9R,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]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for (2S,3S)-2-[[(2R)-2-[[2-[(E)-[(8R,9R,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]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for (2S,3S)-2-[[(2R)-2-[[2-[(E)-[(8R,9R,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]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid is C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C.

What is the InChIKey of (2S,3S)-2-[[(2R)-2-[[2-[(E)-[(8R,9R,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]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid?

The InChIKey is VLQKMOAVVQSJIR-VKEMQOLZSA-N. The full InChI is InChI=1S/C34H51N3O6/c1-8-21(5)29(31(40)41)36-30(39)28(20(3)4)35-27(38)19-43-37-23-12-15-32(6)22(18-23)10-11-24-25(32)13-16-33(7)26(24)14-17-34(33,42)9-2/h2,18,20-21,24-26,28-29,42H,8,10-17,19H2,1,3-7H3,(H,35,38)(H,36,39)(H,40,41)/b37-23+/t21-,24+,25+,26+,28+,29-,32-,33-,34+/m0/s1.

What are the key properties of (2S,3S)-2-[[(2R)-2-[[2-[(E)-[(8R,9R,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]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid?

(2S,3S)-2-[[(2R)-2-[[2-[(E)-[(8R,9R,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]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 597.80 g/mol, XLogP of 4.44, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[(2R)-2-[[2-[(E)-[(8R,9R,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]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 172939619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).