(1R,18R,19S,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-methoxy-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

C34H46N4O6 — CID 131996780

About (1R,18R,19S,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-methoxy-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,19S,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-methoxy-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 131996780) has the molecular formula C34H46N4O6 and a molecular weight of 606.76 g/mol. Its IUPAC name is (1R,18R,19S,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-methoxy-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,19S,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-methoxy-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: 131996780
• Molecular Formula: C34H46N4O6
• Molecular Weight: 606.76 g/mol
• Exact Mass: 606.34
• IUPAC Name: (1R,18R,19S,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-methoxy-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: COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2CC4C[C@@H]4[C@H]2CCCCC3)[C@H](C(C)=O)[C@@H]1C
• InChI: InChI=1S/C34H46N4O6/c1-18-28-17-38(29(18)19(2)39)32(40)30(34(3,4)5)37-33(41)44-27-15-20-14-23(20)22(27)10-8-7-9-11-25-31(43-28)36-26-16-21(42-6)12-13-24(26)35-25/h12-13,16,18,20,22-23,27-30H,7-11,14-15,17H2,1-6H3,(H,37,41)/t18-,20?,22-,23+,27-,28+,29+,30-/m1/s1
• InChIKey: MHJJKTPSJZCWDI-FIRPLHORSA-N
• XLogP: 5.10
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.76
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,18R,19S,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-methoxy-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,19S,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-methoxy-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 131996780) is (1R,18R,19S,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-methoxy-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,19S,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-methoxy-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,19S,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-methoxy-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 COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2CC4C[C@@H]4[C@H]2CCCCC3)[C@H](C(C)=O)[C@@H]1C.

What is the InChIKey of (1R,18R,19S,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-methoxy-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 MHJJKTPSJZCWDI-FIRPLHORSA-N. The full InChI is InChI=1S/C34H46N4O6/c1-18-28-17-38(29(18)19(2)39)32(40)30(34(3,4)5)37-33(41)44-27-15-20-14-23(20)22(27)10-8-7-9-11-25-31(43-28)36-26-16-21(42-6)12-13-24(26)35-25/h12-13,16,18,20,22-23,27-30H,7-11,14-15,17H2,1-6H3,(H,37,41)/t18-,20?,22-,23+,27-,28+,29+,30-/m1/s1.

What are the key properties of (1R,18R,19S,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-methoxy-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,19S,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-methoxy-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 606.76 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,19S,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-methoxy-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 131996780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).