(13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylic acid;methyl (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylate

C65H78N8O12 — CID 159743295

About (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylic acid;methyl (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylate

(13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylic acid;methyl (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylate (PubChem CID 159743295) has the molecular formula C65H78N8O12 and a molecular weight of 1163.38 g/mol. Its IUPAC name is (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylic acid;methyl (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylate.

Molecular Properties

• Compound Name: (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylic acid;methyl (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylate
• PubChem CID: 159743295
• Molecular Formula: C65H78N8O12
• Molecular Weight: 1163.38 g/mol
• Exact Mass: 1162.57
• IUPAC Name: (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylic acid;methyl (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylate
• SMILES: CC1(C)CCc2cccc(c2)-c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)O)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC1.COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCc1cccc(c1)-c1nc3ccccc3nc1O2
• InChI: InChI=1S/C33H40N4O6.C32H38N4O6/c1-32(2,3)27-29(38)37-18-22(17-25(37)30(39)41-6)43-28-26(34-23-12-7-8-13-24(23)35-28)21-11-9-10-20(16-21)14-15-33(4,5)19-42-31(40)36-27;1-31(2,3)26-28(37)36-17-21(16-24(36)29(38)39)42-27-25(33-22-11-6-7-12-23(22)34-27)20-10-8-9-19(15-20)13-14-32(4,5)18-41-30(40)35-26/h7-13,16,22,25,27H,14-15,17-19H2,1-6H3,(H,36,40);6-12,15,21,24,26H,13-14,16-18H2,1-5H3,(H,35,40)(H,38,39)/t22-,25+,27-;21-,24+,26-/m11/s1
• InChIKey: NCSQCKIFBRNVEQ-BQVPZRFUSA-N
• XLogP: 9.77
• TPSA: 250.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 2
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1163.38
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylic acid;methyl (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylate?

The IUPAC name of (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylic acid;methyl (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylate (CID 159743295) is (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylic acid;methyl (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylate.

What is the SMILES notation for (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylic acid;methyl (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylate?

The canonical SMILES for (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylic acid;methyl (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylate is CC1(C)CCc2cccc(c2)-c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)O)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC1.COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCc1cccc(c1)-c1nc3ccccc3nc1O2.

What is the InChIKey of (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylic acid;methyl (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylate?

The InChIKey is NCSQCKIFBRNVEQ-BQVPZRFUSA-N. The full InChI is InChI=1S/C33H40N4O6.C32H38N4O6/c1-32(2,3)27-29(38)37-18-22(17-25(37)30(39)41-6)43-28-26(34-23-12-7-8-13-24(23)35-28)21-11-9-10-20(16-21)14-15-33(4,5)19-42-31(40)36-27;1-31(2,3)26-28(37)36-17-21(16-24(36)29(38)39)42-27-25(33-22-11-6-7-12-23(22)34-27)20-10-8-9-19(15-20)13-14-32(4,5)18-41-30(40)35-26/h7-13,16,22,25,27H,14-15,17-19H2,1-6H3,(H,36,40);6-12,15,21,24,26H,13-14,16-18H2,1-5H3,(H,35,40)(H,38,39)/t22-,25+,27-;21-,24+,26-/m11/s1.

What are the key properties of (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylic acid;methyl (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylate?

(13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylic acid;methyl (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylate has a molecular weight of 1163.38 g/mol, XLogP of 9.77, 2 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylic acid;methyl (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylate is sourced from PubChem (CID 159743295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).