(1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-13-yne-22,25-dione;bis(carbon dioxide)

C60H76N8O12 — CID 158082820

About (1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-13-yne-22,25-dione;bis(carbon dioxide)

(1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-13-yne-22,25-dione;bis(carbon dioxide) (PubChem CID 158082820) has the molecular formula C60H76N8O12 and a molecular weight of 1101.31 g/mol. Its IUPAC name is (1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-13-yne-22,25-dione;bis(carbon dioxide).

Molecular Properties

• Compound Name: (1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-13-yne-22,25-dione;bis(carbon dioxide)
• PubChem CID: 158082820
• Molecular Formula: C60H76N8O12
• Molecular Weight: 1101.31 g/mol
• Exact Mass: 1100.56
• IUPAC Name: (1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-13-yne-22,25-dione;bis(carbon dioxide)
• SMILES: Cc1ccc2nc3c(nc2c1)O[C@@H]1C[C@@H](C)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCC#C3.Cc1ccc2nc3c(nc2c1)O[C@@H]1C[C@@H](C)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCC3.O=C=O.O=C=O
• InChI: InChI=1S/C29H40N4O4.C29H36N4O4.2CO2/c2*1-17-11-12-21-23(13-17)31-26-22(30-21)10-8-6-7-9-19-15-24(19)37-28(35)32-25(29(3,4)5)27(34)33-16-20(36-26)14-18(33)2;2*2-1-3/h11-13,18-20,24-25H,6-10,14-16H2,1-5H3,(H,32,35);11-13,18-20,24-25H,6-7,9,14-16H2,1-5H3,(H,32,35);;/t2*18-,19-,20-,24-,25-;;/m11../s1
• InChIKey: FNDVKNFQRLNREO-NSGFTCLJSA-N
• XLogP: 8.16
• TPSA: 255.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.31
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-13-yne-22,25-dione;bis(carbon dioxide)?

The IUPAC name of (1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-13-yne-22,25-dione;bis(carbon dioxide) (CID 158082820) is (1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-13-yne-22,25-dione;bis(carbon dioxide).

What is the SMILES notation for (1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-13-yne-22,25-dione;bis(carbon dioxide)?

The canonical SMILES for (1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-13-yne-22,25-dione;bis(carbon dioxide) is Cc1ccc2nc3c(nc2c1)O[C@@H]1C[C@@H](C)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCC#C3.Cc1ccc2nc3c(nc2c1)O[C@@H]1C[C@@H](C)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCC3.O=C=O.O=C=O.

What is the InChIKey of (1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-13-yne-22,25-dione;bis(carbon dioxide)?

The InChIKey is FNDVKNFQRLNREO-NSGFTCLJSA-N. The full InChI is InChI=1S/C29H40N4O4.C29H36N4O4.2CO2/c2*1-17-11-12-21-23(13-17)31-26-22(30-21)10-8-6-7-9-19-15-24(19)37-28(35)32-25(29(3,4)5)27(34)33-16-20(36-26)14-18(33)2;2*2-1-3/h11-13,18-20,24-25H,6-10,14-16H2,1-5H3,(H,32,35);11-13,18-20,24-25H,6-7,9,14-16H2,1-5H3,(H,32,35);;/t2*18-,19-,20-,24-,25-;;/m11../s1.

What are the key properties of (1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-13-yne-22,25-dione;bis(carbon dioxide)?

(1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-13-yne-22,25-dione;bis(carbon dioxide) has a molecular weight of 1101.31 g/mol, XLogP of 8.16, 0 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-13-yne-22,25-dione;bis(carbon dioxide) is sourced from PubChem (CID 158082820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).