(1R,18R,23R,27S,30S,31S)-30-acetyl-7-methoxy-31-methyl-27-(1-methylcyclopentyl)-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 129154707

About (1R,18R,23R,27S,30S,31S)-30-acetyl-7-methoxy-31-methyl-27-(1-methylcyclopentyl)-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-7-methoxy-31-methyl-27-(1-methylcyclopentyl)-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 129154707) 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-7-methoxy-31-methyl-27-(1-methylcyclopentyl)-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-7-methoxy-31-methyl-27-(1-methylcyclopentyl)-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: 129154707
• Molecular Formula: C36H48N4O6
• Molecular Weight: 632.80 g/mol
• Exact Mass: 632.36
• IUPAC Name: (1R,18R,23R,27S,30S,31S)-30-acetyl-7-methoxy-31-methyl-27-(1-methylcyclopentyl)-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](C2(C)CCCC2)NC(=O)O[C@@H]2CC4CC4[C@H]2CCCCC3)[C@H](C(C)=O)[C@@H]1C
• InChI: InChI=1S/C36H48N4O6/c1-20-30-19-40(31(20)21(2)41)34(42)32(36(3)14-8-9-15-36)39-35(43)46-29-17-22-16-25(22)24(29)10-6-5-7-11-27-33(45-30)38-28-18-23(44-4)12-13-26(28)37-27/h12-13,18,20,22,24-25,29-32H,5-11,14-17,19H2,1-4H3,(H,39,43)/t20-,22?,24-,25?,29-,30+,31+,32-/m1/s1
• InChIKey: YGKHMYNULUGZSM-LEIARTFLSA-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-7-methoxy-31-methyl-27-(1-methylcyclopentyl)-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-7-methoxy-31-methyl-27-(1-methylcyclopentyl)-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 129154707) is (1R,18R,23R,27S,30S,31S)-30-acetyl-7-methoxy-31-methyl-27-(1-methylcyclopentyl)-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-7-methoxy-31-methyl-27-(1-methylcyclopentyl)-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-7-methoxy-31-methyl-27-(1-methylcyclopentyl)-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](C2(C)CCCC2)NC(=O)O[C@@H]2CC4CC4[C@H]2CCCCC3)[C@H](C(C)=O)[C@@H]1C.

What is the InChIKey of (1R,18R,23R,27S,30S,31S)-30-acetyl-7-methoxy-31-methyl-27-(1-methylcyclopentyl)-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 YGKHMYNULUGZSM-LEIARTFLSA-N. The full InChI is InChI=1S/C36H48N4O6/c1-20-30-19-40(31(20)21(2)41)34(42)32(36(3)14-8-9-15-36)39-35(43)46-29-17-22-16-25(22)24(29)10-6-5-7-11-27-33(45-30)38-28-18-23(44-4)12-13-26(28)37-27/h12-13,18,20,22,24-25,29-32H,5-11,14-17,19H2,1-4H3,(H,39,43)/t20-,22?,24-,25?,29-,30+,31+,32-/m1/s1.

What are the key properties of (1R,18R,23R,27S,30S,31S)-30-acetyl-7-methoxy-31-methyl-27-(1-methylcyclopentyl)-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-7-methoxy-31-methyl-27-(1-methylcyclopentyl)-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-7-methoxy-31-methyl-27-(1-methylcyclopentyl)-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 129154707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).