tert-butyl 4-[2-[(E)-[(8S,11R,13S,14S,17S)-11-(4-cyclopropylphenyl)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]piperazine-1-carboxylate

C41H53F2N3O4 — CID 172546142

About tert-butyl 4-[2-[(E)-[(8S,11R,13S,14S,17S)-11-(4-cyclopropylphenyl)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(E)-[(8S,11R,13S,14S,17S)-11-(4-cyclopropylphenyl)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]piperazine-1-carboxylate (PubChem CID 172546142) has the molecular formula C41H53F2N3O4 and a molecular weight of 689.89 g/mol. Its IUPAC name is tert-butyl 4-[2-[(E)-[(8S,11R,13S,14S,17S)-11-(4-cyclopropylphenyl)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[(E)-[(8S,11R,13S,14S,17S)-11-(4-cyclopropylphenyl)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]piperazine-1-carboxylate
• PubChem CID: 172546142
• Molecular Formula: C41H53F2N3O4
• Molecular Weight: 689.89 g/mol
• Exact Mass: 689.40
• IUPAC Name: tert-butyl 4-[2-[(E)-[(8S,11R,13S,14S,17S)-11-(4-cyclopropylphenyl)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]piperazine-1-carboxylate
• SMILES: C#CC(F)(F)[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCCN5CCN(C(=O)OC(C)(C)C)CC5)CCC4=C3[C@@H](c3ccc(C4CC4)cc3)C[C@@]21C
• InChI: InChI=1S/C41H53F2N3O4/c1-6-41(42,43)40(48)18-17-35-33-15-13-30-25-31(44-49-24-23-45-19-21-46(22-20-45)37(47)50-38(2,3)4)14-16-32(30)36(33)34(26-39(35,40)5)29-11-9-28(10-12-29)27-7-8-27/h1,9-12,25,27,33-35,48H,7-8,13-24,26H2,2-5H3/b44-31+/t33-,34+,35-,39-,40-/m0/s1
• InChIKey: WZCILRNRKWIKLK-PVFTUGTDSA-N
• XLogP: 7.82
• TPSA: 74.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.89
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(E)-[(8S,11R,13S,14S,17S)-11-(4-cyclopropylphenyl)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[(E)-[(8S,11R,13S,14S,17S)-11-(4-cyclopropylphenyl)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]piperazine-1-carboxylate (CID 172546142) is tert-butyl 4-[2-[(E)-[(8S,11R,13S,14S,17S)-11-(4-cyclopropylphenyl)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[(E)-[(8S,11R,13S,14S,17S)-11-(4-cyclopropylphenyl)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[(E)-[(8S,11R,13S,14S,17S)-11-(4-cyclopropylphenyl)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]piperazine-1-carboxylate is C#CC(F)(F)[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCCN5CCN(C(=O)OC(C)(C)C)CC5)CCC4=C3[C@@H](c3ccc(C4CC4)cc3)C[C@@]21C.

What is the InChIKey of tert-butyl 4-[2-[(E)-[(8S,11R,13S,14S,17S)-11-(4-cyclopropylphenyl)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]piperazine-1-carboxylate?

The InChIKey is WZCILRNRKWIKLK-PVFTUGTDSA-N. The full InChI is InChI=1S/C41H53F2N3O4/c1-6-41(42,43)40(48)18-17-35-33-15-13-30-25-31(44-49-24-23-45-19-21-46(22-20-45)37(47)50-38(2,3)4)14-16-32(30)36(33)34(26-39(35,40)5)29-11-9-28(10-12-29)27-7-8-27/h1,9-12,25,27,33-35,48H,7-8,13-24,26H2,2-5H3/b44-31+/t33-,34+,35-,39-,40-/m0/s1.

What are the key properties of tert-butyl 4-[2-[(E)-[(8S,11R,13S,14S,17S)-11-(4-cyclopropylphenyl)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[(E)-[(8S,11R,13S,14S,17S)-11-(4-cyclopropylphenyl)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]piperazine-1-carboxylate has a molecular weight of 689.89 g/mol, XLogP of 7.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[(E)-[(8S,11R,13S,14S,17S)-11-(4-cyclopropylphenyl)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]piperazine-1-carboxylate is sourced from PubChem (CID 172546142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).