(1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-cyclopropyloxy-31-methyl-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione

C36H48N4O6 — CID 129154651

About (1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-cyclopropyloxy-31-methyl-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione

(1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-cyclopropyloxy-31-methyl-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione (PubChem CID 129154651) has the molecular formula C36H48N4O6 and a molecular weight of 632.80 g/mol. Its IUPAC name is (1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-cyclopropyloxy-31-methyl-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione.

Molecular Properties

• Compound Name: (1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-cyclopropyloxy-31-methyl-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione
• PubChem CID: 129154651
• Molecular Formula: C36H48N4O6
• Molecular Weight: 632.80 g/mol
• Exact Mass: 632.36
• IUPAC Name: (1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-cyclopropyloxy-31-methyl-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione
• SMILES: CC(=O)[C@@H]1[C@H](C)[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1CC3CC3[C@H]1CCCCCc1nc3ccc(OC4CC4)cc3nc1O2
• InChI: InChI=1S/C36H48N4O6/c1-19-30-18-40(31(19)20(2)41)34(42)32(36(3,4)5)39-35(43)46-29-16-21-15-25(21)24(29)9-7-6-8-10-27-33(45-30)38-28-17-23(44-22-11-12-22)13-14-26(28)37-27/h13-14,17,19,21-22,24-25,29-32H,6-12,15-16,18H2,1-5H3,(H,39,43)/t19-,21?,24-,25?,29-,30+,31+,32-/m1/s1
• InChIKey: SLUNOGNBHRBGTK-CWBMEKRPSA-N
• XLogP: 5.64
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.80
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-cyclopropyloxy-31-methyl-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione?

The IUPAC name of (1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-cyclopropyloxy-31-methyl-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione (CID 129154651) is (1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-cyclopropyloxy-31-methyl-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione.

What is the SMILES notation for (1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-cyclopropyloxy-31-methyl-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione?

The canonical SMILES for (1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-cyclopropyloxy-31-methyl-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione is CC(=O)[C@@H]1[C@H](C)[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1CC3CC3[C@H]1CCCCCc1nc3ccc(OC4CC4)cc3nc1O2.

What is the InChIKey of (1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-cyclopropyloxy-31-methyl-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione?

The InChIKey is SLUNOGNBHRBGTK-CWBMEKRPSA-N. The full InChI is InChI=1S/C36H48N4O6/c1-19-30-18-40(31(19)20(2)41)34(42)32(36(3,4)5)39-35(43)46-29-16-21-15-25(21)24(29)9-7-6-8-10-27-33(45-30)38-28-17-23(44-22-11-12-22)13-14-26(28)37-27/h13-14,17,19,21-22,24-25,29-32H,6-12,15-16,18H2,1-5H3,(H,39,43)/t19-,21?,24-,25?,29-,30+,31+,32-/m1/s1.

What are the key properties of (1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-cyclopropyloxy-31-methyl-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione?

(1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-cyclopropyloxy-31-methyl-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione has a molecular weight of 632.80 g/mol, XLogP of 5.64, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-cyclopropyloxy-31-methyl-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione is sourced from PubChem (CID 129154651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).