(3S)-4-[[2-[(E)-[(8S,9R,10R,13S,14R,17R)-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-phenylbutanoic acid

C33H42N2O5 — CID 124900459

About (3S)-4-[[2-[(E)-[(8S,9R,10R,13S,14R,17R)-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-phenylbutanoic acid

(3S)-4-[[2-[(E)-[(8S,9R,10R,13S,14R,17R)-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-phenylbutanoic acid (PubChem CID 124900459) has the molecular formula C33H42N2O5 and a molecular weight of 546.71 g/mol. Its IUPAC name is (3S)-4-[[2-[(E)-[(8S,9R,10R,13S,14R,17R)-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-phenylbutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[2-[(E)-[(8S,9R,10R,13S,14R,17R)-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-phenylbutanoic acid
• PubChem CID: 124900459
• Molecular Formula: C33H42N2O5
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.31
• IUPAC Name: (3S)-4-[[2-[(E)-[(8S,9R,10R,13S,14R,17R)-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-phenylbutanoic acid
• SMILES: C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)NC[C@@H](CC(=O)O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C
• InChI: InChI=1S/C33H42N2O5/c1-4-33(39)17-14-28-26-11-10-24-19-25(12-15-31(24,2)27(26)13-16-32(28,33)3)35-40-21-29(36)34-20-23(18-30(37)38)22-8-6-5-7-9-22/h1,5-9,19,23,26-28,39H,10-18,20-21H2,2-3H3,(H,34,36)(H,37,38)/b35-25+/t23-,26+,27-,28-,31+,32+,33+/m1/s1
• InChIKey: MGUKBGMXAHYHQC-ZLVFDZOXSA-N
• XLogP: 5.06
• TPSA: 108.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 (3S)-4-[[2-[(E)-[(8S,9R,10R,13S,14R,17R)-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-phenylbutanoic acid?

The IUPAC name of (3S)-4-[[2-[(E)-[(8S,9R,10R,13S,14R,17R)-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-phenylbutanoic acid (CID 124900459) is (3S)-4-[[2-[(E)-[(8S,9R,10R,13S,14R,17R)-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-phenylbutanoic acid.

What is the SMILES notation for (3S)-4-[[2-[(E)-[(8S,9R,10R,13S,14R,17R)-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-phenylbutanoic acid?

The canonical SMILES for (3S)-4-[[2-[(E)-[(8S,9R,10R,13S,14R,17R)-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-phenylbutanoic acid is C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)NC[C@@H](CC(=O)O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C.

What is the InChIKey of (3S)-4-[[2-[(E)-[(8S,9R,10R,13S,14R,17R)-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-phenylbutanoic acid?

The InChIKey is MGUKBGMXAHYHQC-ZLVFDZOXSA-N. The full InChI is InChI=1S/C33H42N2O5/c1-4-33(39)17-14-28-26-11-10-24-19-25(12-15-31(24,2)27(26)13-16-32(28,33)3)35-40-21-29(36)34-20-23(18-30(37)38)22-8-6-5-7-9-22/h1,5-9,19,23,26-28,39H,10-18,20-21H2,2-3H3,(H,34,36)(H,37,38)/b35-25+/t23-,26+,27-,28-,31+,32+,33+/m1/s1.

What are the key properties of (3S)-4-[[2-[(E)-[(8S,9R,10R,13S,14R,17R)-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-phenylbutanoic acid?

(3S)-4-[[2-[(E)-[(8S,9R,10R,13S,14R,17R)-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-phenylbutanoic acid has a molecular weight of 546.71 g/mol, XLogP of 5.06, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[2-[(E)-[(8S,9R,10R,13S,14R,17R)-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-phenylbutanoic acid is sourced from PubChem (CID 124900459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).