(1R,23S)-23-tert-butyl-18,18-dimethyl-3,12,21,24-tetraoxo-2,20-dioxa-4,13,22,25-tetrazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-18,18-dimethyl-3,21,24-trioxo-2,13,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-3,12,21,24-tetraoxo-2,20-dioxa-4,13,22,25-tetrazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-3,21,24-trioxo-2,13,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid

C116H162N14O32 — CID 161444595

About (1R,23S)-23-tert-butyl-18,18-dimethyl-3,12,21,24-tetraoxo-2,20-dioxa-4,13,22,25-tetrazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-18,18-dimethyl-3,21,24-trioxo-2,13,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-3,12,21,24-tetraoxo-2,20-dioxa-4,13,22,25-tetrazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-3,21,24-trioxo-2,13,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid

(1R,23S)-23-tert-butyl-18,18-dimethyl-3,12,21,24-tetraoxo-2,20-dioxa-4,13,22,25-tetrazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-18,18-dimethyl-3,21,24-trioxo-2,13,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-3,12,21,24-tetraoxo-2,20-dioxa-4,13,22,25-tetrazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-3,21,24-trioxo-2,13,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid (PubChem CID 161444595) has the molecular formula C116H162N14O32 and a molecular weight of 2264.64 g/mol. Its IUPAC name is (1R,23S)-23-tert-butyl-18,18-dimethyl-3,12,21,24-tetraoxo-2,20-dioxa-4,13,22,25-tetrazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-18,18-dimethyl-3,21,24-trioxo-2,13,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-3,12,21,24-tetraoxo-2,20-dioxa-4,13,22,25-tetrazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-3,21,24-trioxo-2,13,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid.

Molecular Properties

• Compound Name: (1R,23S)-23-tert-butyl-18,18-dimethyl-3,12,21,24-tetraoxo-2,20-dioxa-4,13,22,25-tetrazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-18,18-dimethyl-3,21,24-trioxo-2,13,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-3,12,21,24-tetraoxo-2,20-dioxa-4,13,22,25-tetrazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-3,21,24-trioxo-2,13,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid
• PubChem CID: 161444595
• Molecular Formula: C116H162N14O32
• Molecular Weight: 2264.64 g/mol
• Exact Mass: 2263.15
• IUPAC Name: (1R,23S)-23-tert-butyl-18,18-dimethyl-3,12,21,24-tetraoxo-2,20-dioxa-4,13,22,25-tetrazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-18,18-dimethyl-3,21,24-trioxo-2,13,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-3,12,21,24-tetraoxo-2,20-dioxa-4,13,22,25-tetrazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-3,21,24-trioxo-2,13,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid
• SMILES: CC(C)(C)[C@@H]1NC(=O)OCCCCCCNC(=O)c2cccc3c2CN(C3)C(=O)O[C@@H]2CC(C(=O)O)N(C2)C1=O.CC(C)(C)[C@@H]1NC(=O)OCCCCCCOCc2cccc3c2CN(C3)C(=O)O[C@@H]2CC(C(=O)O)N(C2)C1=O.CC1(C)CCCCNC(=O)c2cccc3c2CN(C3)C(=O)O[C@@H]2CC(C(=O)O)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC1.CC1(C)CCCCOCc2cccc3c2CN(C3)C(=O)O[C@@H]2CC(C(=O)O)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC1
• InChI: InChI=1S/C30H42N4O8.C30H43N3O8.C28H38N4O8.C28H39N3O8/c1-29(2,3)23-25(36)34-15-19(13-22(34)26(37)38)42-28(40)33-14-18-9-8-10-20(21(18)16-33)24(35)31-12-7-6-11-30(4,5)17-41-27(39)32-23;1-29(2,3)24-25(34)33-15-21(13-23(33)26(35)36)41-28(38)32-14-19-9-8-10-20(22(19)16-32)17-39-12-7-6-11-30(4,5)18-40-27(37)31-24;1-28(2,3)22-24(34)32-15-18(13-21(32)25(35)36)40-27(38)31-14-17-9-8-10-19(20(17)16-31)23(33)29-11-6-4-5-7-12-39-26(37)30-22;1-28(2,3)23-24(32)31-15-20(13-22(31)25(33)34)39-27(36)30-14-18-9-8-10-19(21(18)16-30)17-37-11-6-4-5-7-12-38-26(35)29-23/h8-10,19,22-23H,6-7,11-17H2,1-5H3,(H,31,35)(H,32,39)(H,37,38);8-10,21,23-24H,6-7,11-18H2,1-5H3,(H,31,37)(H,35,36);8-10,18,21-22H,4-7,11-16H2,1-3H3,(H,29,33)(H,30,37)(H,35,36);8-10,20,22-23H,4-7,11-17H2,1-3H3,(H,29,35)(H,33,34)/t19-,22?,23-;21-,23?,24-;18-,21?,22-;20-,22?,23-/m1111/s1
• InChIKey: VZSOFVJRLZSFFQ-HKUUHTCCSA-N
• XLogP: 13.40
• TPSA: 578.58 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 4
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2264.64
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,23S)-23-tert-butyl-18,18-dimethyl-3,12,21,24-tetraoxo-2,20-dioxa-4,13,22,25-tetrazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-18,18-dimethyl-3,21,24-trioxo-2,13,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-3,12,21,24-tetraoxo-2,20-dioxa-4,13,22,25-tetrazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-3,21,24-trioxo-2,13,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid?

The IUPAC name of (1R,23S)-23-tert-butyl-18,18-dimethyl-3,12,21,24-tetraoxo-2,20-dioxa-4,13,22,25-tetrazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-18,18-dimethyl-3,21,24-trioxo-2,13,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-3,12,21,24-tetraoxo-2,20-dioxa-4,13,22,25-tetrazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-3,21,24-trioxo-2,13,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid (CID 161444595) is (1R,23S)-23-tert-butyl-18,18-dimethyl-3,12,21,24-tetraoxo-2,20-dioxa-4,13,22,25-tetrazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-18,18-dimethyl-3,21,24-trioxo-2,13,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-3,12,21,24-tetraoxo-2,20-dioxa-4,13,22,25-tetrazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-3,21,24-trioxo-2,13,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid.

What is the SMILES notation for (1R,23S)-23-tert-butyl-18,18-dimethyl-3,12,21,24-tetraoxo-2,20-dioxa-4,13,22,25-tetrazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-18,18-dimethyl-3,21,24-trioxo-2,13,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-3,12,21,24-tetraoxo-2,20-dioxa-4,13,22,25-tetrazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-3,21,24-trioxo-2,13,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid?

The canonical SMILES for (1R,23S)-23-tert-butyl-18,18-dimethyl-3,12,21,24-tetraoxo-2,20-dioxa-4,13,22,25-tetrazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-18,18-dimethyl-3,21,24-trioxo-2,13,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-3,12,21,24-tetraoxo-2,20-dioxa-4,13,22,25-tetrazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-3,21,24-trioxo-2,13,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid is CC(C)(C)[C@@H]1NC(=O)OCCCCCCNC(=O)c2cccc3c2CN(C3)C(=O)O[C@@H]2CC(C(=O)O)N(C2)C1=O.CC(C)(C)[C@@H]1NC(=O)OCCCCCCOCc2cccc3c2CN(C3)C(=O)O[C@@H]2CC(C(=O)O)N(C2)C1=O.CC1(C)CCCCNC(=O)c2cccc3c2CN(C3)C(=O)O[C@@H]2CC(C(=O)O)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC1.CC1(C)CCCCOCc2cccc3c2CN(C3)C(=O)O[C@@H]2CC(C(=O)O)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC1.

What is the InChIKey of (1R,23S)-23-tert-butyl-18,18-dimethyl-3,12,21,24-tetraoxo-2,20-dioxa-4,13,22,25-tetrazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-18,18-dimethyl-3,21,24-trioxo-2,13,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-3,12,21,24-tetraoxo-2,20-dioxa-4,13,22,25-tetrazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-3,21,24-trioxo-2,13,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid?

The InChIKey is VZSOFVJRLZSFFQ-HKUUHTCCSA-N. The full InChI is InChI=1S/C30H42N4O8.C30H43N3O8.C28H38N4O8.C28H39N3O8/c1-29(2,3)23-25(36)34-15-19(13-22(34)26(37)38)42-28(40)33-14-18-9-8-10-20(21(18)16-33)24(35)31-12-7-6-11-30(4,5)17-41-27(39)32-23;1-29(2,3)24-25(34)33-15-21(13-23(33)26(35)36)41-28(38)32-14-19-9-8-10-20(22(19)16-32)17-39-12-7-6-11-30(4,5)18-40-27(37)31-24;1-28(2,3)22-24(34)32-15-18(13-21(32)25(35)36)40-27(38)31-14-17-9-8-10-19(20(17)16-31)23(33)29-11-6-4-5-7-12-39-26(37)30-22;1-28(2,3)23-24(32)31-15-20(13-22(31)25(33)34)39-27(36)30-14-18-9-8-10-19(21(18)16-30)17-37-11-6-4-5-7-12-38-26(35)29-23/h8-10,19,22-23H,6-7,11-17H2,1-5H3,(H,31,35)(H,32,39)(H,37,38);8-10,21,23-24H,6-7,11-18H2,1-5H3,(H,31,37)(H,35,36);8-10,18,21-22H,4-7,11-16H2,1-3H3,(H,29,33)(H,30,37)(H,35,36);8-10,20,22-23H,4-7,11-17H2,1-3H3,(H,29,35)(H,33,34)/t19-,22?,23-;21-,23?,24-;18-,21?,22-;20-,22?,23-/m1111/s1.

What are the key properties of (1R,23S)-23-tert-butyl-18,18-dimethyl-3,12,21,24-tetraoxo-2,20-dioxa-4,13,22,25-tetrazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-18,18-dimethyl-3,21,24-trioxo-2,13,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-3,12,21,24-tetraoxo-2,20-dioxa-4,13,22,25-tetrazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-3,21,24-trioxo-2,13,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid?

(1R,23S)-23-tert-butyl-18,18-dimethyl-3,12,21,24-tetraoxo-2,20-dioxa-4,13,22,25-tetrazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-18,18-dimethyl-3,21,24-trioxo-2,13,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-3,12,21,24-tetraoxo-2,20-dioxa-4,13,22,25-tetrazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-3,21,24-trioxo-2,13,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid has a molecular weight of 2264.64 g/mol, XLogP of 13.40, 4 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,23S)-23-tert-butyl-18,18-dimethyl-3,12,21,24-tetraoxo-2,20-dioxa-4,13,22,25-tetrazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-18,18-dimethyl-3,21,24-trioxo-2,13,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-3,12,21,24-tetraoxo-2,20-dioxa-4,13,22,25-tetrazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-3,21,24-trioxo-2,13,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid is sourced from PubChem (CID 161444595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).