tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[3-[2-(dimethylamino)ethylamino]-2,2-difluoro-3-oxopropanoyl]amino]methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate

C48H71F2N3O4 — CID 89398186

About tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[3-[2-(dimethylamino)ethylamino]-2,2-difluoro-3-oxopropanoyl]amino]methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate

tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[3-[2-(dimethylamino)ethylamino]-2,2-difluoro-3-oxopropanoyl]amino]methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate (PubChem CID 89398186) has the molecular formula C48H71F2N3O4 and a molecular weight of 792.11 g/mol. Its IUPAC name is tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[3-[2-(dimethylamino)ethylamino]-2,2-difluoro-3-oxopropanoyl]amino]methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[3-[2-(dimethylamino)ethylamino]-2,2-difluoro-3-oxopropanoyl]amino]methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate
• PubChem CID: 89398186
• Molecular Formula: C48H71F2N3O4
• Molecular Weight: 792.11 g/mol
• Exact Mass: 791.54
• IUPAC Name: tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[3-[2-(dimethylamino)ethylamino]-2,2-difluoro-3-oxopropanoyl]amino]methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate
• SMILES: C=C(C)[C@@H]1CC[C@]2(CNC(=O)C(F)(F)C(=O)NCCN(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)OC(C)(C)C)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C48H71F2N3O4/c1-30(2)33-19-24-47(29-52-41(56)48(49,50)40(55)51-27-28-53(11)12)26-25-45(9)35(38(33)47)17-18-37-44(8)22-20-34(43(6,7)36(44)21-23-46(37,45)10)31-13-15-32(16-14-31)39(54)57-42(3,4)5/h13-16,20,33,35-38H,1,17-19,21-29H2,2-12H3,(H,51,55)(H,52,56)/t33-,35+,36-,37+,38+,44-,45+,46+,47+/m0/s1
• InChIKey: UXEMQCJBGMKAIQ-SJUFWOOMSA-N
• XLogP: 9.72
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.11
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[3-[2-(dimethylamino)ethylamino]-2,2-difluoro-3-oxopropanoyl]amino]methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate?

The IUPAC name of tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[3-[2-(dimethylamino)ethylamino]-2,2-difluoro-3-oxopropanoyl]amino]methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate (CID 89398186) is tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[3-[2-(dimethylamino)ethylamino]-2,2-difluoro-3-oxopropanoyl]amino]methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate.

What is the SMILES notation for tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[3-[2-(dimethylamino)ethylamino]-2,2-difluoro-3-oxopropanoyl]amino]methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate?

The canonical SMILES for tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[3-[2-(dimethylamino)ethylamino]-2,2-difluoro-3-oxopropanoyl]amino]methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate is C=C(C)[C@@H]1CC[C@]2(CNC(=O)C(F)(F)C(=O)NCCN(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)OC(C)(C)C)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[3-[2-(dimethylamino)ethylamino]-2,2-difluoro-3-oxopropanoyl]amino]methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate?

The InChIKey is UXEMQCJBGMKAIQ-SJUFWOOMSA-N. The full InChI is InChI=1S/C48H71F2N3O4/c1-30(2)33-19-24-47(29-52-41(56)48(49,50)40(55)51-27-28-53(11)12)26-25-45(9)35(38(33)47)17-18-37-44(8)22-20-34(43(6,7)36(44)21-23-46(37,45)10)31-13-15-32(16-14-31)39(54)57-42(3,4)5/h13-16,20,33,35-38H,1,17-19,21-29H2,2-12H3,(H,51,55)(H,52,56)/t33-,35+,36-,37+,38+,44-,45+,46+,47+/m0/s1.

What are the key properties of tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[3-[2-(dimethylamino)ethylamino]-2,2-difluoro-3-oxopropanoyl]amino]methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate?

tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[3-[2-(dimethylamino)ethylamino]-2,2-difluoro-3-oxopropanoyl]amino]methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate has a molecular weight of 792.11 g/mol, XLogP of 9.72, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[3-[2-(dimethylamino)ethylamino]-2,2-difluoro-3-oxopropanoyl]amino]methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate is sourced from PubChem (CID 89398186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).