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

C43H66N2O6 — CID 123840078

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

tert-butyl 8-[(3aR,5aS,5bR,7aR,9S,11aR,11bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 123840078) has the molecular formula C43H66N2O6 and a molecular weight of 707.01 g/mol. Its IUPAC name is tert-butyl 8-[(3aR,5aS,5bR,7aR,9S,11aR,11bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-[(3aR,5aS,5bR,7aR,9S,11aR,11bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
• PubChem CID: 123840078
• Molecular Formula: C43H66N2O6
• Molecular Weight: 707.01 g/mol
• Exact Mass: 706.49
• IUPAC Name: tert-butyl 8-[(3aR,5aS,5bR,7aR,9S,11aR,11bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
• SMILES: CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CCC4=C5C(C(C)C)C(=O)C[C@]5(C(=O)N5C6CCC5CN(C(=O)OC(C)(C)C)C6)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
• InChI: InChI=1S/C43H66N2O6/c1-25(2)34-30(47)22-43(36(48)45-27-12-13-28(45)24-44(23-27)37(49)51-38(4,5)6)21-20-41(10)29(35(34)43)14-15-32-40(9)18-17-33(50-26(3)46)39(7,8)31(40)16-19-42(32,41)11/h25,27-28,31-34H,12-24H2,1-11H3/t27?,28?,31-,32+,33-,34?,40-,41+,42+,43+/m0/s1
• InChIKey: CXNCARCNTYGYTE-GLJWWEBXSA-N
• XLogP: 8.51
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.01
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 8-[(3aR,5aS,5bR,7aR,9S,11aR,11bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 123840078) is tert-butyl 8-[(3aR,5aS,5bR,7aR,9S,11aR,11bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

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

The canonical SMILES for tert-butyl 8-[(3aR,5aS,5bR,7aR,9S,11aR,11bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CCC4=C5C(C(C)C)C(=O)C[C@]5(C(=O)N5C6CCC5CN(C(=O)OC(C)(C)C)C6)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.

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

The InChIKey is CXNCARCNTYGYTE-GLJWWEBXSA-N. The full InChI is InChI=1S/C43H66N2O6/c1-25(2)34-30(47)22-43(36(48)45-27-12-13-28(45)24-44(23-27)37(49)51-38(4,5)6)21-20-41(10)29(35(34)43)14-15-32-40(9)18-17-33(50-26(3)46)39(7,8)31(40)16-19-42(32,41)11/h25,27-28,31-34H,12-24H2,1-11H3/t27?,28?,31-,32+,33-,34?,40-,41+,42+,43+/m0/s1.

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

tert-butyl 8-[(3aR,5aS,5bR,7aR,9S,11aR,11bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 707.01 g/mol, XLogP of 8.51, 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,5aS,5bR,7aR,9S,11aR,11bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 123840078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).