(2S,3R)-3-hydroxy-2-[[2-[[(8S,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid

C30H40N2O6 — CID 124866618

About (2S,3R)-3-hydroxy-2-[[2-[[(8S,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid

(2S,3R)-3-hydroxy-2-[[2-[[(8S,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid (PubChem CID 124866618) has the molecular formula C30H40N2O6 and a molecular weight of 524.66 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[[2-[[(8S,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-hydroxy-2-[[2-[[(8S,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid
• PubChem CID: 124866618
• Molecular Formula: C30H40N2O6
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.29
• IUPAC Name: (2S,3R)-3-hydroxy-2-[[2-[[(8S,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid
• SMILES: C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](C(=O)O)[C@H](O)c5ccccc5)CC[C@@]43C)[C@H]1CC[C@@H]2O
• InChI: InChI=1S/C30H40N2O6/c1-29-14-12-20(16-19(29)8-9-21-22-10-11-24(33)30(22,2)15-13-23(21)29)32-38-17-25(34)31-26(28(36)37)27(35)18-6-4-3-5-7-18/h3-7,16,21-24,26-27,33,35H,8-15,17H2,1-2H3,(H,31,34)(H,36,37)/t21-,22-,23-,24+,26+,27-,29+,30+/m1/s1
• InChIKey: CHCPHKIHFYDASB-MLWFNECWSA-N
• XLogP: 3.99
• TPSA: 128.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	3.99
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,3R)-3-hydroxy-2-[[2-[[(8S,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S,3R)-3-hydroxy-2-[[2-[[(8S,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid (CID 124866618) is (2S,3R)-3-hydroxy-2-[[2-[[(8S,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S,3R)-3-hydroxy-2-[[2-[[(8S,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S,3R)-3-hydroxy-2-[[2-[[(8S,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid is C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](C(=O)O)[C@H](O)c5ccccc5)CC[C@@]43C)[C@H]1CC[C@@H]2O.

What is the InChIKey of (2S,3R)-3-hydroxy-2-[[2-[[(8S,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid?

The InChIKey is CHCPHKIHFYDASB-MLWFNECWSA-N. The full InChI is InChI=1S/C30H40N2O6/c1-29-14-12-20(16-19(29)8-9-21-22-10-11-24(33)30(22,2)15-13-23(21)29)32-38-17-25(34)31-26(28(36)37)27(35)18-6-4-3-5-7-18/h3-7,16,21-24,26-27,33,35H,8-15,17H2,1-2H3,(H,31,34)(H,36,37)/t21-,22-,23-,24+,26+,27-,29+,30+/m1/s1.

What are the key properties of (2S,3R)-3-hydroxy-2-[[2-[[(8S,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid?

(2S,3R)-3-hydroxy-2-[[2-[[(8S,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid has a molecular weight of 524.66 g/mol, XLogP of 3.99, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-hydroxy-2-[[2-[[(8S,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 124866618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).