tert-butyl N-[2-[2-[2-[[2-[(E)-[(10R,13S,17S)-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]ethoxy]ethoxy]ethyl]carbamate

C34H55N3O7 — CID 121360775

About tert-butyl N-[2-[2-[2-[[2-[(E)-[(10R,13S,17S)-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]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[[2-[(E)-[(10R,13S,17S)-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]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 121360775) has the molecular formula C34H55N3O7 and a molecular weight of 617.83 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[[2-[(E)-[(10R,13S,17S)-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]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[[2-[(E)-[(10R,13S,17S)-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]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 121360775
• Molecular Formula: C34H55N3O7
• Molecular Weight: 617.83 g/mol
• Exact Mass: 617.40
• IUPAC Name: tert-butyl N-[2-[2-[2-[[2-[(E)-[(10R,13S,17S)-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]ethoxy]ethoxy]ethyl]carbamate
• SMILES: CC(=O)[C@H]1CCC2C3CCC4=C/C(=N/OCC(=O)NCCOCCOCCNC(=O)OC(C)(C)C)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C34H55N3O7/c1-23(38)27-9-10-28-26-8-7-24-21-25(11-13-33(24,5)29(26)12-14-34(27,28)6)37-43-22-30(39)35-15-17-41-19-20-42-18-16-36-31(40)44-32(2,3)4/h21,26-29H,7-20,22H2,1-6H3,(H,35,39)(H,36,40)/b37-25+/t26?,27-,28?,29?,33+,34-/m1/s1
• InChIKey: SGMGPCRDXGTQBN-VYFFQPCSSA-N
• XLogP: 5.20
• TPSA: 124.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.83
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 tert-butyl N-[2-[2-[2-[[2-[(E)-[(10R,13S,17S)-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]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[[2-[(E)-[(10R,13S,17S)-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]ethoxy]ethoxy]ethyl]carbamate (CID 121360775) is tert-butyl N-[2-[2-[2-[[2-[(E)-[(10R,13S,17S)-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]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[[2-[(E)-[(10R,13S,17S)-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]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-[[2-[(E)-[(10R,13S,17S)-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]ethoxy]ethoxy]ethyl]carbamate is CC(=O)[C@H]1CCC2C3CCC4=C/C(=N/OCC(=O)NCCOCCOCCNC(=O)OC(C)(C)C)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of tert-butyl N-[2-[2-[2-[[2-[(E)-[(10R,13S,17S)-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]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is SGMGPCRDXGTQBN-VYFFQPCSSA-N. The full InChI is InChI=1S/C34H55N3O7/c1-23(38)27-9-10-28-26-8-7-24-21-25(11-13-33(24,5)29(26)12-14-34(27,28)6)37-43-22-30(39)35-15-17-41-19-20-42-18-16-36-31(40)44-32(2,3)4/h21,26-29H,7-20,22H2,1-6H3,(H,35,39)(H,36,40)/b37-25+/t26?,27-,28?,29?,33+,34-/m1/s1.

What are the key properties of tert-butyl N-[2-[2-[2-[[2-[(E)-[(10R,13S,17S)-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]ethoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2-[[2-[(E)-[(10R,13S,17S)-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]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 617.83 g/mol, XLogP of 5.20, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[[2-[(E)-[(10R,13S,17S)-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]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 121360775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).