(2S)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-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]-4-amino-4-oxobutanoic acid

C27H39N3O7 — CID 97046386

About (2S)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-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]-4-amino-4-oxobutanoic acid

(2S)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-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]-4-amino-4-oxobutanoic acid (PubChem CID 97046386) has the molecular formula C27H39N3O7 and a molecular weight of 517.62 g/mol. Its IUPAC name is (2S)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-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]-4-amino-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-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]-4-amino-4-oxobutanoic acid
• PubChem CID: 97046386
• Molecular Formula: C27H39N3O7
• Molecular Weight: 517.62 g/mol
• Exact Mass: 517.28
• IUPAC Name: (2S)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-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]-4-amino-4-oxobutanoic acid
• SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C27H39N3O7/c1-15(31)27(36)11-8-20-18-5-4-16-12-17(6-9-25(16,2)19(18)7-10-26(20,27)3)30-37-14-23(33)29-21(24(34)35)13-22(28)32/h12,18-21,36H,4-11,13-14H2,1-3H3,(H2,28,32)(H,29,33)(H,34,35)/b30-17+/t18-,19+,20+,21+,25+,26+,27+/m1/s1
• InChIKey: CESZBWDCEVHSEC-OUIJYYBFSA-N
• XLogP: 2.09
• TPSA: 168.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.62
LogP ≤ 5	2.09
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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-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]-4-amino-4-oxobutanoic acid?

The IUPAC name of (2S)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-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]-4-amino-4-oxobutanoic acid (CID 97046386) is (2S)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-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]-4-amino-4-oxobutanoic acid.

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

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

What is the InChIKey of (2S)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-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]-4-amino-4-oxobutanoic acid?

The InChIKey is CESZBWDCEVHSEC-OUIJYYBFSA-N. The full InChI is InChI=1S/C27H39N3O7/c1-15(31)27(36)11-8-20-18-5-4-16-12-17(6-9-25(16,2)19(18)7-10-26(20,27)3)30-37-14-23(33)29-21(24(34)35)13-22(28)32/h12,18-21,36H,4-11,13-14H2,1-3H3,(H2,28,32)(H,29,33)(H,34,35)/b30-17+/t18-,19+,20+,21+,25+,26+,27+/m1/s1.

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

(2S)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-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]-4-amino-4-oxobutanoic acid has a molecular weight of 517.62 g/mol, XLogP of 2.09, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-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]-4-amino-4-oxobutanoic acid is sourced from PubChem (CID 97046386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).