ethyl 2-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-16-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-diazoacetate

C45H68N2O5Si2 — CID 102201710

About ethyl 2-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-16-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-diazoacetate

ethyl 2-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-16-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-diazoacetate (PubChem CID 102201710) has the molecular formula C45H68N2O5Si2 and a molecular weight of 773.22 g/mol. Its IUPAC name is ethyl 2-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-16-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-diazoacetate.

Molecular Properties

• Compound Name: ethyl 2-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-16-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-diazoacetate
• PubChem CID: 102201710
• Molecular Formula: C45H68N2O5Si2
• Molecular Weight: 773.22 g/mol
• Exact Mass: 772.47
• IUPAC Name: ethyl 2-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-16-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-diazoacetate
• SMILES: CCOC(=O)C(=[N+]=[N-])[C@@]1(O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C45H68N2O5Si2/c1-12-50-40(48)39(47-46)45(49)38(52-53(10,11)41(2,3)4)30-37-35-24-23-31-29-32(25-27-43(31,8)36(35)26-28-44(37,45)9)51-54(42(5,6)7,33-19-15-13-16-20-33)34-21-17-14-18-22-34/h13-22,31-32,35-38,49H,12,23-30H2,1-11H3/t31-,32-,35+,36-,37-,38+,43-,44-,45-/m0/s1
• InChIKey: PEMCGDNGDSSMNF-CRCVADQASA-N
• XLogP: 8.94
• TPSA: 101.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.22
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-16-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-diazoacetate?

The IUPAC name of ethyl 2-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-16-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-diazoacetate (CID 102201710) is ethyl 2-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-16-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-diazoacetate.

What is the SMILES notation for ethyl 2-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-16-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-diazoacetate?

The canonical SMILES for ethyl 2-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-16-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-diazoacetate is CCOC(=O)C(=[N+]=[N-])[C@@]1(O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C.

What is the InChIKey of ethyl 2-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-16-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-diazoacetate?

The InChIKey is PEMCGDNGDSSMNF-CRCVADQASA-N. The full InChI is InChI=1S/C45H68N2O5Si2/c1-12-50-40(48)39(47-46)45(49)38(52-53(10,11)41(2,3)4)30-37-35-24-23-31-29-32(25-27-43(31,8)36(35)26-28-44(37,45)9)51-54(42(5,6)7,33-19-15-13-16-20-33)34-21-17-14-18-22-34/h13-22,31-32,35-38,49H,12,23-30H2,1-11H3/t31-,32-,35+,36-,37-,38+,43-,44-,45-/m0/s1.

What are the key properties of ethyl 2-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-16-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-diazoacetate?

ethyl 2-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-16-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-diazoacetate has a molecular weight of 773.22 g/mol, XLogP of 8.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-16-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-diazoacetate is sourced from PubChem (CID 102201710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).