methyl 2-[[2-[(E)-[(10R,13S)-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-(1H-imidazol-5-yl)propanoate

C28H40N4O5 — CID 135638945

About methyl 2-[[2-[(E)-[(10R,13S)-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-(1H-imidazol-5-yl)propanoate

methyl 2-[[2-[(E)-[(10R,13S)-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-(1H-imidazol-5-yl)propanoate (PubChem CID 135638945) has the molecular formula C28H40N4O5 and a molecular weight of 512.65 g/mol. Its IUPAC name is methyl 2-[[2-[(E)-[(10R,13S)-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-(1H-imidazol-5-yl)propanoate.

Molecular Properties

• Compound Name: methyl 2-[[2-[(E)-[(10R,13S)-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-(1H-imidazol-5-yl)propanoate
• PubChem CID: 135638945
• Molecular Formula: C28H40N4O5
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.30
• IUPAC Name: methyl 2-[[2-[(E)-[(10R,13S)-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-(1H-imidazol-5-yl)propanoate
• SMILES: COC(=O)C(Cc1cnc[nH]1)NC(=O)CO/N=C1/C=C2CCC3C4CCC(O)[C@@]4(C)CCC3[C@@]2(C)CC1
• InChI: InChI=1S/C28H40N4O5/c1-27-10-8-18(32-37-15-25(34)31-23(26(35)36-3)13-19-14-29-16-30-19)12-17(27)4-5-20-21-6-7-24(33)28(21,2)11-9-22(20)27/h12,14,16,20-24,33H,4-11,13,15H2,1-3H3,(H,29,30)(H,31,34)/b32-18+/t20?,21?,22?,23?,24?,27-,28-/m0/s1
• InChIKey: PJPCYEHVXAIXOO-ZSEQXYJESA-N
• XLogP: 3.31
• TPSA: 125.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
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 methyl 2-[[2-[(E)-[(10R,13S)-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-(1H-imidazol-5-yl)propanoate?

The IUPAC name of methyl 2-[[2-[(E)-[(10R,13S)-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-(1H-imidazol-5-yl)propanoate (CID 135638945) is methyl 2-[[2-[(E)-[(10R,13S)-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-(1H-imidazol-5-yl)propanoate.

What is the SMILES notation for methyl 2-[[2-[(E)-[(10R,13S)-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-(1H-imidazol-5-yl)propanoate?

The canonical SMILES for methyl 2-[[2-[(E)-[(10R,13S)-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-(1H-imidazol-5-yl)propanoate is COC(=O)C(Cc1cnc[nH]1)NC(=O)CO/N=C1/C=C2CCC3C4CCC(O)[C@@]4(C)CCC3[C@@]2(C)CC1.

What is the InChIKey of methyl 2-[[2-[(E)-[(10R,13S)-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-(1H-imidazol-5-yl)propanoate?

The InChIKey is PJPCYEHVXAIXOO-ZSEQXYJESA-N. The full InChI is InChI=1S/C28H40N4O5/c1-27-10-8-18(32-37-15-25(34)31-23(26(35)36-3)13-19-14-29-16-30-19)12-17(27)4-5-20-21-6-7-24(33)28(21,2)11-9-22(20)27/h12,14,16,20-24,33H,4-11,13,15H2,1-3H3,(H,29,30)(H,31,34)/b32-18+/t20?,21?,22?,23?,24?,27-,28-/m0/s1.

What are the key properties of methyl 2-[[2-[(E)-[(10R,13S)-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-(1H-imidazol-5-yl)propanoate?

methyl 2-[[2-[(E)-[(10R,13S)-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-(1H-imidazol-5-yl)propanoate has a molecular weight of 512.65 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[(E)-[(10R,13S)-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-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 135638945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).