tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-1-hydroxy-2-oxopropyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate

C66H104N2O14 — CID 158913276

About tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-1-hydroxy-2-oxopropyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate

tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-1-hydroxy-2-oxopropyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate (PubChem CID 158913276) has the molecular formula C66H104N2O14 and a molecular weight of 1149.56 g/mol. Its IUPAC name is tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-1-hydroxy-2-oxopropyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-1-hydroxy-2-oxopropyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
• PubChem CID: 158913276
• Molecular Formula: C66H104N2O14
• Molecular Weight: 1149.56 g/mol
• Exact Mass: 1148.75
• IUPAC Name: tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-1-hydroxy-2-oxopropyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
• SMILES: C[C@@H]1OCCCCCCC[C@@H](C(=O)C(=O)CC2CC2)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@H]1CC(=O)OC(C)(C)C)C3(C)C.C[C@@H]1OCCCCCCC[C@@H](C(O)C(=O)CC2CC2)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@H]1CC(=O)OC(C)(C)C)C3(C)C
• InChI: InChI=1S/C33H53NO7.C33H51NO7/c2*1-20-23(18-27(37)41-32(2,3)4)31(39)34-19-24-28(33(24,5)6)29(34)25(35)17-22(12-10-8-7-9-11-15-40-20)30(38)26(36)16-21-13-14-21/h20-24,28-30,38H,7-19H2,1-6H3;20-24,28-29H,7-19H2,1-6H3/t20-,22+,23-,24-,28-,29+,30?;20-,22+,23-,24-,28-,29+/m00/s1
• InChIKey: JGXMVJFCUMLOCJ-WRHGZIDCSA-N
• XLogP: 9.97
• TPSA: 217.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.56
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-1-hydroxy-2-oxopropyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate?

The IUPAC name of tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-1-hydroxy-2-oxopropyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate (CID 158913276) is tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-1-hydroxy-2-oxopropyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-1-hydroxy-2-oxopropyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate?

The canonical SMILES for tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-1-hydroxy-2-oxopropyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate is C[C@@H]1OCCCCCCC[C@@H](C(=O)C(=O)CC2CC2)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@H]1CC(=O)OC(C)(C)C)C3(C)C.C[C@@H]1OCCCCCCC[C@@H](C(O)C(=O)CC2CC2)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@H]1CC(=O)OC(C)(C)C)C3(C)C.

What is the InChIKey of tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-1-hydroxy-2-oxopropyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate?

The InChIKey is JGXMVJFCUMLOCJ-WRHGZIDCSA-N. The full InChI is InChI=1S/C33H53NO7.C33H51NO7/c2*1-20-23(18-27(37)41-32(2,3)4)31(39)34-19-24-28(33(24,5)6)29(34)25(35)17-22(12-10-8-7-9-11-15-40-20)30(38)26(36)16-21-13-14-21/h20-24,28-30,38H,7-19H2,1-6H3;20-24,28-29H,7-19H2,1-6H3/t20-,22+,23-,24-,28-,29+,30?;20-,22+,23-,24-,28-,29+/m00/s1.

What are the key properties of tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-1-hydroxy-2-oxopropyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate?

tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-1-hydroxy-2-oxopropyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate has a molecular weight of 1149.56 g/mol, XLogP of 9.97, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-1-hydroxy-2-oxopropyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate is sourced from PubChem (CID 158913276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).