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

C27H42N2O5S — CID 94849201

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

(2R)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 94849201) has the molecular formula C27H42N2O5S and a molecular weight of 506.71 g/mol. Its IUPAC name is (2R)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 94849201
• Molecular Formula: C27H42N2O5S
• Molecular Weight: 506.71 g/mol
• Exact Mass: 506.28
• IUPAC Name: (2R)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCC[C@@H](NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(C)O)[C@@]2(C)CC1)C(=O)O
• InChI: InChI=1S/C27H42N2O5S/c1-25-11-7-18(29-34-16-23(30)28-22(24(31)32)10-14-35-4)15-17(25)5-6-19-20(25)8-12-26(2)21(19)9-13-27(26,3)33/h15,19-22,33H,5-14,16H2,1-4H3,(H,28,30)(H,31,32)/b29-18+/t19-,20+,21+,22-,25+,26+,27+/m1/s1
• InChIKey: VFSWERFCRWAENE-KJVUVMTBSA-N
• XLogP: 4.40
• TPSA: 108.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.71
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2R)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-4-methylsulfanylbutanoic acid (CID 94849201) is (2R)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-4-methylsulfanylbutanoic acid.

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

The canonical SMILES for (2R)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(C)O)[C@@]2(C)CC1)C(=O)O.

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

The InChIKey is VFSWERFCRWAENE-KJVUVMTBSA-N. The full InChI is InChI=1S/C27H42N2O5S/c1-25-11-7-18(29-34-16-23(30)28-22(24(31)32)10-14-35-4)15-17(25)5-6-19-20(25)8-12-26(2)21(19)9-13-27(26,3)33/h15,19-22,33H,5-14,16H2,1-4H3,(H,28,30)(H,31,32)/b29-18+/t19-,20+,21+,22-,25+,26+,27+/m1/s1.

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

(2R)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 506.71 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 94849201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).