tert-butyl (1S,4S,7R,8S,9R)-4-acetyloxy-7,8-dihydroxy-5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carboxylate

C37H44N4O10 — CID 71600998

About tert-butyl (1S,4S,7R,8S,9R)-4-acetyloxy-7,8-dihydroxy-5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carboxylate

tert-butyl (1S,4S,7R,8S,9R)-4-acetyloxy-7,8-dihydroxy-5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carboxylate (PubChem CID 71600998) has the molecular formula C37H44N4O10 and a molecular weight of 704.78 g/mol. Its IUPAC name is tert-butyl (1S,4S,7R,8S,9R)-4-acetyloxy-7,8-dihydroxy-5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,4S,7R,8S,9R)-4-acetyloxy-7,8-dihydroxy-5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carboxylate
• PubChem CID: 71600998
• Molecular Formula: C37H44N4O10
• Molecular Weight: 704.78 g/mol
• Exact Mass: 704.31
• IUPAC Name: tert-butyl (1S,4S,7R,8S,9R)-4-acetyloxy-7,8-dihydroxy-5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carboxylate
• SMILES: CC(=O)O[C@@]1(C(C)C)C(=O)N2[C@H]3N(C(=O)OC(C)(C)C)c4ccccc4[C@@]3(c3cn(C(=O)OC(C)(C)C)c4ccccc34)[C@H](O)[C@@]2(O)C(=O)N1C
• InChI: InChI=1S/C37H44N4O10/c1-20(2)37(49-21(3)42)30(45)41-28-35(27(43)36(41,48)29(44)38(37)10,23-16-12-14-18-26(23)40(28)32(47)51-34(7,8)9)24-19-39(31(46)50-33(4,5)6)25-17-13-11-15-22(24)25/h11-20,27-28,43,48H,1-10H3/t27-,28+,35+,36+,37-/m0/s1
• InChIKey: IYQKJDMFNQLYDN-OCGNVFJHSA-N
• XLogP: 4.07
• TPSA: 168.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.78
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S,7R,8S,9R)-4-acetyloxy-7,8-dihydroxy-5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carboxylate?

The IUPAC name of tert-butyl (1S,4S,7R,8S,9R)-4-acetyloxy-7,8-dihydroxy-5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carboxylate (CID 71600998) is tert-butyl (1S,4S,7R,8S,9R)-4-acetyloxy-7,8-dihydroxy-5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carboxylate.

What is the SMILES notation for tert-butyl (1S,4S,7R,8S,9R)-4-acetyloxy-7,8-dihydroxy-5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carboxylate?

The canonical SMILES for tert-butyl (1S,4S,7R,8S,9R)-4-acetyloxy-7,8-dihydroxy-5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carboxylate is CC(=O)O[C@@]1(C(C)C)C(=O)N2[C@H]3N(C(=O)OC(C)(C)C)c4ccccc4[C@@]3(c3cn(C(=O)OC(C)(C)C)c4ccccc34)[C@H](O)[C@@]2(O)C(=O)N1C.

What is the InChIKey of tert-butyl (1S,4S,7R,8S,9R)-4-acetyloxy-7,8-dihydroxy-5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carboxylate?

The InChIKey is IYQKJDMFNQLYDN-OCGNVFJHSA-N. The full InChI is InChI=1S/C37H44N4O10/c1-20(2)37(49-21(3)42)30(45)41-28-35(27(43)36(41,48)29(44)38(37)10,23-16-12-14-18-26(23)40(28)32(47)51-34(7,8)9)24-19-39(31(46)50-33(4,5)6)25-17-13-11-15-22(24)25/h11-20,27-28,43,48H,1-10H3/t27-,28+,35+,36+,37-/m0/s1.

What are the key properties of tert-butyl (1S,4S,7R,8S,9R)-4-acetyloxy-7,8-dihydroxy-5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carboxylate?

tert-butyl (1S,4S,7R,8S,9R)-4-acetyloxy-7,8-dihydroxy-5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carboxylate has a molecular weight of 704.78 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,4S,7R,8S,9R)-4-acetyloxy-7,8-dihydroxy-5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carboxylate is sourced from PubChem (CID 71600998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).