methyl (2S)-2-[[2-[(E)-[(8R,9R,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoate

C33H43N3O8 — CID 124901726

About methyl (2S)-2-[[2-[(E)-[(8R,9R,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoate

methyl (2S)-2-[[2-[(E)-[(8R,9R,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoate (PubChem CID 124901726) has the molecular formula C33H43N3O8 and a molecular weight of 609.72 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[(E)-[(8R,9R,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[2-[(E)-[(8R,9R,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoate
• PubChem CID: 124901726
• Molecular Formula: C33H43N3O8
• Molecular Weight: 609.72 g/mol
• Exact Mass: 609.31
• IUPAC Name: methyl (2S)-2-[[2-[(E)-[(8R,9R,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@H]4CC[C@@H](C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1
• InChI: InChI=1S/C33H43N3O8/c1-19(37)24-8-9-25-23-7-6-21-17-22(11-13-32(21,2)26(23)12-14-33(24,25)3)35-44-18-30(39)34-27(31(40)43-4)15-20-5-10-29(38)28(16-20)36(41)42/h5,10,16-17,23-27,38H,6-9,11-15,18H2,1-4H3,(H,34,39)/b35-22+/t23-,24+,25-,26-,27+,32+,33-/m1/s1
• InChIKey: QEJFEIOBCOMMKR-RYJQHAPBSA-N
• XLogP: 5.04
• TPSA: 157.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.72
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[(E)-[(8R,9R,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoate?

The IUPAC name of methyl (2S)-2-[[2-[(E)-[(8R,9R,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoate (CID 124901726) is methyl (2S)-2-[[2-[(E)-[(8R,9R,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoate.

What is the SMILES notation for methyl (2S)-2-[[2-[(E)-[(8R,9R,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoate?

The canonical SMILES for methyl (2S)-2-[[2-[(E)-[(8R,9R,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoate is COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@H]4CC[C@@H](C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1.

What is the InChIKey of methyl (2S)-2-[[2-[(E)-[(8R,9R,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoate?

The InChIKey is QEJFEIOBCOMMKR-RYJQHAPBSA-N. The full InChI is InChI=1S/C33H43N3O8/c1-19(37)24-8-9-25-23-7-6-21-17-22(11-13-32(21,2)26(23)12-14-33(24,25)3)35-44-18-30(39)34-27(31(40)43-4)15-20-5-10-29(38)28(16-20)36(41)42/h5,10,16-17,23-27,38H,6-9,11-15,18H2,1-4H3,(H,34,39)/b35-22+/t23-,24+,25-,26-,27+,32+,33-/m1/s1.

What are the key properties of methyl (2S)-2-[[2-[(E)-[(8R,9R,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoate?

methyl (2S)-2-[[2-[(E)-[(8R,9R,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoate has a molecular weight of 609.72 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[2-[(E)-[(8R,9R,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoate is sourced from PubChem (CID 124901726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).