(2R)-2-[[(2S)-2-[[2-[[(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]amino]-4-methylsulfanylbutanoic acid

C33H49N3O6S — CID 124905534

About (2R)-2-[[(2S)-2-[[2-[[(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]amino]-4-methylsulfanylbutanoic acid

(2R)-2-[[(2S)-2-[[2-[[(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]amino]-4-methylsulfanylbutanoic acid (PubChem CID 124905534) has the molecular formula C33H49N3O6S and a molecular weight of 615.84 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[2-[[(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]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[[2-[[(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]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 124905534
• Molecular Formula: C33H49N3O6S
• Molecular Weight: 615.84 g/mol
• Exact Mass: 615.33
• IUPAC Name: (2R)-2-[[(2S)-2-[[2-[[(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]amino]-4-methylsulfanylbutanoic acid
• SMILES: C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)N[C@H](CCSC)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C33H49N3O6S/c1-7-33(41)16-12-25-23-9-8-21-18-22(10-14-31(21,4)24(23)11-15-32(25,33)5)36-42-19-27(37)35-28(20(2)3)29(38)34-26(30(39)40)13-17-43-6/h1,18,20,23-26,28,41H,8-17,19H2,2-6H3,(H,34,38)(H,35,37)(H,39,40)/t23-,24+,25+,26-,28+,31+,32+,33-/m1/s1
• InChIKey: FRXNTGWAGPVGFD-IWCSIJGBSA-N
• XLogP: 4.15
• TPSA: 137.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.84
LogP ≤ 5	4.15
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)-2-[[(2S)-2-[[2-[[(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]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-[[2-[[(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]amino]-4-methylsulfanylbutanoic acid (CID 124905534) is (2R)-2-[[(2S)-2-[[2-[[(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]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-[[2-[[(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]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-[[2-[[(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]amino]-4-methylsulfanylbutanoic acid is C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)N[C@H](CCSC)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C.

What is the InChIKey of (2R)-2-[[(2S)-2-[[2-[[(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]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is FRXNTGWAGPVGFD-IWCSIJGBSA-N. The full InChI is InChI=1S/C33H49N3O6S/c1-7-33(41)16-12-25-23-9-8-21-18-22(10-14-31(21,4)24(23)11-15-32(25,33)5)36-42-19-27(37)35-28(20(2)3)29(38)34-26(30(39)40)13-17-43-6/h1,18,20,23-26,28,41H,8-17,19H2,2-6H3,(H,34,38)(H,35,37)(H,39,40)/t23-,24+,25+,26-,28+,31+,32+,33-/m1/s1.

What are the key properties of (2R)-2-[[(2S)-2-[[2-[[(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]amino]-4-methylsulfanylbutanoic acid?

(2R)-2-[[(2S)-2-[[2-[[(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]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 615.84 g/mol, XLogP of 4.15, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[[2-[[(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]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 124905534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).