tert-butyl 8-[(3aR,9S,13aS)-9-acetyloxy-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C42H64N2O6 — CID 143826863

About tert-butyl 8-[(3aR,9S,13aS)-9-acetyloxy-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

tert-butyl 8-[(3aR,9S,13aS)-9-acetyloxy-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 143826863) has the molecular formula C42H64N2O6 and a molecular weight of 692.98 g/mol. Its IUPAC name is tert-butyl 8-[(3aR,9S,13aS)-9-acetyloxy-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-[(3aR,9S,13aS)-9-acetyloxy-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
• PubChem CID: 143826863
• Molecular Formula: C42H64N2O6
• Molecular Weight: 692.98 g/mol
• Exact Mass: 692.48
• IUPAC Name: tert-butyl 8-[(3aR,9S,13aS)-9-acetyloxy-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
• SMILES: CC(=O)O[C@H]1CCC2(C)C3CC[C@@H]4C5=C(C(C)C)C(=O)C[C@]5(C(=O)N5C6CCC5CN(C(=O)OC(C)(C)C)C6)CCC4C3(C)CCC2C1(C)C
• InChI: InChI=1S/C42H64N2O6/c1-24(2)34-30(46)21-42(36(47)44-26-11-12-27(44)23-43(22-26)37(48)50-38(4,5)6)20-15-29-28(35(34)42)13-14-32-40(29,9)18-16-31-39(7,8)33(49-25(3)45)17-19-41(31,32)10/h24,26-29,31-33H,11-23H2,1-10H3/t26?,27?,28-,29?,31?,32?,33-,40?,41?,42+/m0/s1
• InChIKey: XBKURJRMDZLEJL-MGHXDFAYSA-N
• XLogP: 8.12
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.98
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[(3aR,9S,13aS)-9-acetyloxy-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

The IUPAC name of tert-butyl 8-[(3aR,9S,13aS)-9-acetyloxy-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 143826863) is tert-butyl 8-[(3aR,9S,13aS)-9-acetyloxy-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

What is the SMILES notation for tert-butyl 8-[(3aR,9S,13aS)-9-acetyloxy-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

The canonical SMILES for tert-butyl 8-[(3aR,9S,13aS)-9-acetyloxy-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is CC(=O)O[C@H]1CCC2(C)C3CC[C@@H]4C5=C(C(C)C)C(=O)C[C@]5(C(=O)N5C6CCC5CN(C(=O)OC(C)(C)C)C6)CCC4C3(C)CCC2C1(C)C.

What is the InChIKey of tert-butyl 8-[(3aR,9S,13aS)-9-acetyloxy-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

The InChIKey is XBKURJRMDZLEJL-MGHXDFAYSA-N. The full InChI is InChI=1S/C42H64N2O6/c1-24(2)34-30(46)21-42(36(47)44-26-11-12-27(44)23-43(22-26)37(48)50-38(4,5)6)20-15-29-28(35(34)42)13-14-32-40(29,9)18-16-31-39(7,8)33(49-25(3)45)17-19-41(31,32)10/h24,26-29,31-33H,11-23H2,1-10H3/t26?,27?,28-,29?,31?,32?,33-,40?,41?,42+/m0/s1.

What are the key properties of tert-butyl 8-[(3aR,9S,13aS)-9-acetyloxy-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

tert-butyl 8-[(3aR,9S,13aS)-9-acetyloxy-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 692.98 g/mol, XLogP of 8.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[(3aR,9S,13aS)-9-acetyloxy-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 143826863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).