[(1S,5S,16R,18S,19S)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] cyclopentanecarboxylate

C33H39NO6 — CID 143789776

About [(1S,5S,16R,18S,19S)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] cyclopentanecarboxylate

[(1S,5S,16R,18S,19S)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] cyclopentanecarboxylate (PubChem CID 143789776) has the molecular formula C33H39NO6 and a molecular weight of 545.68 g/mol. Its IUPAC name is [(1S,5S,16R,18S,19S)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] cyclopentanecarboxylate.

Molecular Properties

• Compound Name: [(1S,5S,16R,18S,19S)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] cyclopentanecarboxylate
• PubChem CID: 143789776
• Molecular Formula: C33H39NO6
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.28
• IUPAC Name: [(1S,5S,16R,18S,19S)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] cyclopentanecarboxylate
• SMILES: CC1(C)O[C@@]23CCC4(C)[C@@]5(C)c6[nH]c7ccccc7c6C[C@@H]5C[C@H](OC(=O)C5CCCC5)[C@@]4(O)C2=CC(=O)C1O3
• InChI: InChI=1S/C33H39NO6/c1-29(2)27-23(35)17-24-32(39-27,40-29)14-13-30(3)31(4)19(15-21-20-11-7-8-12-22(20)34-26(21)31)16-25(33(24,30)37)38-28(36)18-9-5-6-10-18/h7-8,11-12,17-19,25,27,34,37H,5-6,9-10,13-16H2,1-4H3/t19-,25+,27?,30?,31-,32+,33+/m1/s1
• InChIKey: SLGVLBFJRHKYKV-UWKQIRJESA-N
• XLogP: 5.03
• TPSA: 97.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,16R,18S,19S)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] cyclopentanecarboxylate?

The IUPAC name of [(1S,5S,16R,18S,19S)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] cyclopentanecarboxylate (CID 143789776) is [(1S,5S,16R,18S,19S)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] cyclopentanecarboxylate.

What is the SMILES notation for [(1S,5S,16R,18S,19S)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] cyclopentanecarboxylate?

The canonical SMILES for [(1S,5S,16R,18S,19S)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] cyclopentanecarboxylate is CC1(C)O[C@@]23CCC4(C)[C@@]5(C)c6[nH]c7ccccc7c6C[C@@H]5C[C@H](OC(=O)C5CCCC5)[C@@]4(O)C2=CC(=O)C1O3.

What is the InChIKey of [(1S,5S,16R,18S,19S)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] cyclopentanecarboxylate?

The InChIKey is SLGVLBFJRHKYKV-UWKQIRJESA-N. The full InChI is InChI=1S/C33H39NO6/c1-29(2)27-23(35)17-24-32(39-27,40-29)14-13-30(3)31(4)19(15-21-20-11-7-8-12-22(20)34-26(21)31)16-25(33(24,30)37)38-28(36)18-9-5-6-10-18/h7-8,11-12,17-19,25,27,34,37H,5-6,9-10,13-16H2,1-4H3/t19-,25+,27?,30?,31-,32+,33+/m1/s1.

What are the key properties of [(1S,5S,16R,18S,19S)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] cyclopentanecarboxylate?

[(1S,5S,16R,18S,19S)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] cyclopentanecarboxylate has a molecular weight of 545.68 g/mol, XLogP of 5.03, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5S,16R,18S,19S)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] cyclopentanecarboxylate is sourced from PubChem (CID 143789776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).