(2S)-2-hydroxy-4-[[2-[(Z)-[(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]-3,3-dimethylbutanoic acid

C28H44N2O6 — CID 40824319

About (2S)-2-hydroxy-4-[[2-[(Z)-[(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]-3,3-dimethylbutanoic acid

(2S)-2-hydroxy-4-[[2-[(Z)-[(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]-3,3-dimethylbutanoic acid (PubChem CID 40824319) has the molecular formula C28H44N2O6 and a molecular weight of 504.67 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[[2-[(Z)-[(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]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-hydroxy-4-[[2-[(Z)-[(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]-3,3-dimethylbutanoic acid
• PubChem CID: 40824319
• Molecular Formula: C28H44N2O6
• Molecular Weight: 504.67 g/mol
• Exact Mass: 504.32
• IUPAC Name: (2S)-2-hydroxy-4-[[2-[(Z)-[(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]-3,3-dimethylbutanoic acid
• SMILES: CC(C)(CNC(=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@H](O)C(=O)O
• InChI: InChI=1S/C28H44N2O6/c1-25(2,23(32)24(33)34)16-29-22(31)15-36-30-18-8-11-26(3)17(14-18)6-7-19-20(26)9-12-27(4)21(19)10-13-28(27,5)35/h14,19-21,23,32,35H,6-13,15-16H2,1-5H3,(H,29,31)(H,33,34)/b30-18-/t19-,20+,21+,23-,26+,27+,28+/m1/s1
• InChIKey: AFJXYTWZLFQIML-VLIQXBPSSA-N
• XLogP: 3.66
• TPSA: 128.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.67
LogP ≤ 5	3.66
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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[[2-[(Z)-[(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]-3,3-dimethylbutanoic acid?

The IUPAC name of (2S)-2-hydroxy-4-[[2-[(Z)-[(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]-3,3-dimethylbutanoic acid (CID 40824319) is (2S)-2-hydroxy-4-[[2-[(Z)-[(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]-3,3-dimethylbutanoic acid.

What is the SMILES notation for (2S)-2-hydroxy-4-[[2-[(Z)-[(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]-3,3-dimethylbutanoic acid?

The canonical SMILES for (2S)-2-hydroxy-4-[[2-[(Z)-[(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]-3,3-dimethylbutanoic acid is CC(C)(CNC(=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@H](O)C(=O)O.

What is the InChIKey of (2S)-2-hydroxy-4-[[2-[(Z)-[(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]-3,3-dimethylbutanoic acid?

The InChIKey is AFJXYTWZLFQIML-VLIQXBPSSA-N. The full InChI is InChI=1S/C28H44N2O6/c1-25(2,23(32)24(33)34)16-29-22(31)15-36-30-18-8-11-26(3)17(14-18)6-7-19-20(26)9-12-27(4)21(19)10-13-28(27,5)35/h14,19-21,23,32,35H,6-13,15-16H2,1-5H3,(H,29,31)(H,33,34)/b30-18-/t19-,20+,21+,23-,26+,27+,28+/m1/s1.

What are the key properties of (2S)-2-hydroxy-4-[[2-[(Z)-[(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]-3,3-dimethylbutanoic acid?

(2S)-2-hydroxy-4-[[2-[(Z)-[(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]-3,3-dimethylbutanoic acid has a molecular weight of 504.67 g/mol, XLogP of 3.66, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-hydroxy-4-[[2-[(Z)-[(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]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 40824319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).