[(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]amino]acetate

C36H48N4O5 — CID 58266249

About [(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]amino]acetate

[(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]amino]acetate (PubChem CID 58266249) has the molecular formula C36H48N4O5 and a molecular weight of 616.80 g/mol. Its IUPAC name is [(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]amino]acetate.

Molecular Properties

• Compound Name: [(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]amino]acetate
• PubChem CID: 58266249
• Molecular Formula: C36H48N4O5
• Molecular Weight: 616.80 g/mol
• Exact Mass: 616.36
• IUPAC Name: [(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]amino]acetate
• SMILES: CC(C)(C)OC(=O)NCC(=O)CNCC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(n4cnc5ccccc54)=CCC32)C1
• InChI: InChI=1S/C36H48N4O5/c1-34(2,3)45-33(43)38-20-24(41)19-37-21-32(42)44-25-14-16-35(4)23(18-25)10-11-26-27-12-13-31(36(27,5)17-15-28(26)35)40-22-39-29-8-6-7-9-30(29)40/h6-10,13,22,25-28,37H,11-12,14-21H2,1-5H3,(H,38,43)/t25-,26?,27?,28?,35-,36-/m0/s1
• InChIKey: VOJLAONDYHKKJC-VEUYSSMGSA-N
• XLogP: 6.05
• TPSA: 111.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.80
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]amino]acetate?

The IUPAC name of [(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]amino]acetate (CID 58266249) is [(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]amino]acetate.

What is the SMILES notation for [(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]amino]acetate?

The canonical SMILES for [(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]amino]acetate is CC(C)(C)OC(=O)NCC(=O)CNCC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(n4cnc5ccccc54)=CCC32)C1.

What is the InChIKey of [(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]amino]acetate?

The InChIKey is VOJLAONDYHKKJC-VEUYSSMGSA-N. The full InChI is InChI=1S/C36H48N4O5/c1-34(2,3)45-33(43)38-20-24(41)19-37-21-32(42)44-25-14-16-35(4)23(18-25)10-11-26-27-12-13-31(36(27,5)17-15-28(26)35)40-22-39-29-8-6-7-9-30(29)40/h6-10,13,22,25-28,37H,11-12,14-21H2,1-5H3,(H,38,43)/t25-,26?,27?,28?,35-,36-/m0/s1.

What are the key properties of [(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]amino]acetate?

[(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]amino]acetate has a molecular weight of 616.80 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]amino]acetate is sourced from PubChem (CID 58266249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).