2-[2-[[2-[[(10R,13S,17R)-17-ethynyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid

C31H45N3O7S — CID 171141048

About 2-[2-[[2-[[(10R,13S,17R)-17-ethynyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid

2-[2-[[2-[[(10R,13S,17R)-17-ethynyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 171141048) has the molecular formula C31H45N3O7S and a molecular weight of 603.78 g/mol. Its IUPAC name is 2-[2-[[2-[[(10R,13S,17R)-17-ethynyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[[(10R,13S,17R)-17-ethynyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
• PubChem CID: 171141048
• Molecular Formula: C31H45N3O7S
• Molecular Weight: 603.78 g/mol
• Exact Mass: 603.30
• IUPAC Name: 2-[2-[[2-[[(10R,13S,17R)-17-ethynyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
• SMILES: C#C[C@]1(O)CCC2C3CCC4=CC(=NOCC(=O)NC(C)C(=O)NC(CCSC)C(=O)O)CC[C@]4(C)C3C(O)C[C@@]21C
• InChI: InChI=1S/C31H45N3O7S/c1-6-31(40)13-10-22-21-8-7-19-15-20(9-12-29(19,3)26(21)24(35)16-30(22,31)4)34-41-17-25(36)32-18(2)27(37)33-23(28(38)39)11-14-42-5/h1,15,18,21-24,26,35,40H,7-14,16-17H2,2-5H3,(H,32,36)(H,33,37)(H,38,39)/t18?,21?,22?,23?,24?,26?,29-,30-,31-/m0/s1
• InChIKey: ROTCNZAVWSFMFU-AYOCJYRSSA-N
• XLogP: 2.48
• TPSA: 157.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.78
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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 2-[2-[[2-[[(10R,13S,17R)-17-ethynyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[2-[[2-[[(10R,13S,17R)-17-ethynyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid (CID 171141048) is 2-[2-[[2-[[(10R,13S,17R)-17-ethynyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[2-[[2-[[(10R,13S,17R)-17-ethynyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[2-[[2-[[(10R,13S,17R)-17-ethynyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid is C#C[C@]1(O)CCC2C3CCC4=CC(=NOCC(=O)NC(C)C(=O)NC(CCSC)C(=O)O)CC[C@]4(C)C3C(O)C[C@@]21C.

What is the InChIKey of 2-[2-[[2-[[(10R,13S,17R)-17-ethynyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid?

The InChIKey is ROTCNZAVWSFMFU-AYOCJYRSSA-N. The full InChI is InChI=1S/C31H45N3O7S/c1-6-31(40)13-10-22-21-8-7-19-15-20(9-12-29(19,3)26(21)24(35)16-30(22,31)4)34-41-17-25(36)32-18(2)27(37)33-23(28(38)39)11-14-42-5/h1,15,18,21-24,26,35,40H,7-14,16-17H2,2-5H3,(H,32,36)(H,33,37)(H,38,39)/t18?,21?,22?,23?,24?,26?,29-,30-,31-/m0/s1.

What are the key properties of 2-[2-[[2-[[(10R,13S,17R)-17-ethynyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid?

2-[2-[[2-[[(10R,13S,17R)-17-ethynyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 603.78 g/mol, XLogP of 2.48, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[[(10R,13S,17R)-17-ethynyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 171141048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).