[(1R,2S,3R,4R,5S,26S,27S,30R,31R)-2,4,5,26,30,32-hexahydroxy-3,5,7,13,18,22,26,31-octamethyl-14,21,29-trioxo-9,11,28-trioxa-20-azapentacyclo[25.2.2.18,12.115,19.016,33]tritriaconta-6,8(33),12,15(32),16,18,22,24-octaen-17-yl] acetate

C39H47NO14 — CID 137078087

About [(1R,2S,3R,4R,5S,26S,27S,30R,31R)-2,4,5,26,30,32-hexahydroxy-3,5,7,13,18,22,26,31-octamethyl-14,21,29-trioxo-9,11,28-trioxa-20-azapentacyclo[25.2.2.18,12.115,19.016,33]tritriaconta-6,8(33),12,15(32),16,18,22,24-octaen-17-yl] acetate

[(1R,2S,3R,4R,5S,26S,27S,30R,31R)-2,4,5,26,30,32-hexahydroxy-3,5,7,13,18,22,26,31-octamethyl-14,21,29-trioxo-9,11,28-trioxa-20-azapentacyclo[25.2.2.18,12.115,19.016,33]tritriaconta-6,8(33),12,15(32),16,18,22,24-octaen-17-yl] acetate (PubChem CID 137078087) has the molecular formula C39H47NO14 and a molecular weight of 753.80 g/mol. Its IUPAC name is [(1R,2S,3R,4R,5S,26S,27S,30R,31R)-2,4,5,26,30,32-hexahydroxy-3,5,7,13,18,22,26,31-octamethyl-14,21,29-trioxo-9,11,28-trioxa-20-azapentacyclo[25.2.2.18,12.115,19.016,33]tritriaconta-6,8(33),12,15(32),16,18,22,24-octaen-17-yl] acetate.

Molecular Properties

• Compound Name: [(1R,2S,3R,4R,5S,26S,27S,30R,31R)-2,4,5,26,30,32-hexahydroxy-3,5,7,13,18,22,26,31-octamethyl-14,21,29-trioxo-9,11,28-trioxa-20-azapentacyclo[25.2.2.18,12.115,19.016,33]tritriaconta-6,8(33),12,15(32),16,18,22,24-octaen-17-yl] acetate
• PubChem CID: 137078087
• Molecular Formula: C39H47NO14
• Molecular Weight: 753.80 g/mol
• Exact Mass: 753.30
• IUPAC Name: [(1R,2S,3R,4R,5S,26S,27S,30R,31R)-2,4,5,26,30,32-hexahydroxy-3,5,7,13,18,22,26,31-octamethyl-14,21,29-trioxo-9,11,28-trioxa-20-azapentacyclo[25.2.2.18,12.115,19.016,33]tritriaconta-6,8(33),12,15(32),16,18,22,24-octaen-17-yl] acetate
• SMILES: CC(=O)Oc1c(C)c2c(O)c3c1C1=C(OCOC1=C(C)C3=O)C(C)=C[C@](C)(O)[C@H](O)[C@H](C)[C@H](O)[C@H]1C(=O)O[C@@H](C(C)[C@H]1O)[C@@](C)(O)C=CC=C(C)C(=O)N2
• InChI: InChI=1S/C39H47NO14/c1-15-11-10-12-38(8,49)35-20(6)29(44)25(37(48)54-35)28(43)19(5)34(46)39(9,50)13-16(2)31-24-22-23(27(42)18(4)32(24)52-14-51-31)30(45)26(40-36(15)47)17(3)33(22)53-21(7)41/h10-13,19-20,25,28-29,34-35,43-46,49-50H,14H2,1-9H3,(H,40,47)/t19-,20?,25-,28+,29-,34-,35+,38+,39+/m1/s1
• InChIKey: LMKBJVKXRKQNGU-BHFJXAJFSA-N
• XLogP: 2.61
• TPSA: 238.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 1
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.80
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4R,5S,26S,27S,30R,31R)-2,4,5,26,30,32-hexahydroxy-3,5,7,13,18,22,26,31-octamethyl-14,21,29-trioxo-9,11,28-trioxa-20-azapentacyclo[25.2.2.18,12.115,19.016,33]tritriaconta-6,8(33),12,15(32),16,18,22,24-octaen-17-yl] acetate?

The IUPAC name of [(1R,2S,3R,4R,5S,26S,27S,30R,31R)-2,4,5,26,30,32-hexahydroxy-3,5,7,13,18,22,26,31-octamethyl-14,21,29-trioxo-9,11,28-trioxa-20-azapentacyclo[25.2.2.18,12.115,19.016,33]tritriaconta-6,8(33),12,15(32),16,18,22,24-octaen-17-yl] acetate (CID 137078087) is [(1R,2S,3R,4R,5S,26S,27S,30R,31R)-2,4,5,26,30,32-hexahydroxy-3,5,7,13,18,22,26,31-octamethyl-14,21,29-trioxo-9,11,28-trioxa-20-azapentacyclo[25.2.2.18,12.115,19.016,33]tritriaconta-6,8(33),12,15(32),16,18,22,24-octaen-17-yl] acetate.

What is the SMILES notation for [(1R,2S,3R,4R,5S,26S,27S,30R,31R)-2,4,5,26,30,32-hexahydroxy-3,5,7,13,18,22,26,31-octamethyl-14,21,29-trioxo-9,11,28-trioxa-20-azapentacyclo[25.2.2.18,12.115,19.016,33]tritriaconta-6,8(33),12,15(32),16,18,22,24-octaen-17-yl] acetate?

The canonical SMILES for [(1R,2S,3R,4R,5S,26S,27S,30R,31R)-2,4,5,26,30,32-hexahydroxy-3,5,7,13,18,22,26,31-octamethyl-14,21,29-trioxo-9,11,28-trioxa-20-azapentacyclo[25.2.2.18,12.115,19.016,33]tritriaconta-6,8(33),12,15(32),16,18,22,24-octaen-17-yl] acetate is CC(=O)Oc1c(C)c2c(O)c3c1C1=C(OCOC1=C(C)C3=O)C(C)=C[C@](C)(O)[C@H](O)[C@H](C)[C@H](O)[C@H]1C(=O)O[C@@H](C(C)[C@H]1O)[C@@](C)(O)C=CC=C(C)C(=O)N2.

What is the InChIKey of [(1R,2S,3R,4R,5S,26S,27S,30R,31R)-2,4,5,26,30,32-hexahydroxy-3,5,7,13,18,22,26,31-octamethyl-14,21,29-trioxo-9,11,28-trioxa-20-azapentacyclo[25.2.2.18,12.115,19.016,33]tritriaconta-6,8(33),12,15(32),16,18,22,24-octaen-17-yl] acetate?

The InChIKey is LMKBJVKXRKQNGU-BHFJXAJFSA-N. The full InChI is InChI=1S/C39H47NO14/c1-15-11-10-12-38(8,49)35-20(6)29(44)25(37(48)54-35)28(43)19(5)34(46)39(9,50)13-16(2)31-24-22-23(27(42)18(4)32(24)52-14-51-31)30(45)26(40-36(15)47)17(3)33(22)53-21(7)41/h10-13,19-20,25,28-29,34-35,43-46,49-50H,14H2,1-9H3,(H,40,47)/t19-,20?,25-,28+,29-,34-,35+,38+,39+/m1/s1.

What are the key properties of [(1R,2S,3R,4R,5S,26S,27S,30R,31R)-2,4,5,26,30,32-hexahydroxy-3,5,7,13,18,22,26,31-octamethyl-14,21,29-trioxo-9,11,28-trioxa-20-azapentacyclo[25.2.2.18,12.115,19.016,33]tritriaconta-6,8(33),12,15(32),16,18,22,24-octaen-17-yl] acetate?

[(1R,2S,3R,4R,5S,26S,27S,30R,31R)-2,4,5,26,30,32-hexahydroxy-3,5,7,13,18,22,26,31-octamethyl-14,21,29-trioxo-9,11,28-trioxa-20-azapentacyclo[25.2.2.18,12.115,19.016,33]tritriaconta-6,8(33),12,15(32),16,18,22,24-octaen-17-yl] acetate has a molecular weight of 753.80 g/mol, XLogP of 2.61, 1 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3R,4R,5S,26S,27S,30R,31R)-2,4,5,26,30,32-hexahydroxy-3,5,7,13,18,22,26,31-octamethyl-14,21,29-trioxo-9,11,28-trioxa-20-azapentacyclo[25.2.2.18,12.115,19.016,33]tritriaconta-6,8(33),12,15(32),16,18,22,24-octaen-17-yl] acetate is sourced from PubChem (CID 137078087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).