[(7S,9E,11S,12R,13R,14R,15R,16S,17S,18S,19E,21Z)-15,37-dihydroxy-11-methoxy-3,7,12,16,18,22-hexamethyl-2,6,23-trioxo-30-piperidin-4-yloxy-8,27,38,39-tetraoxa-24,34-diazaheptacyclo[23.11.1.14,7.114,17.05,36.026,35.028,33]nonatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate

C47H53N3O13 — CID 146256571

About [(7S,9E,11S,12R,13R,14R,15R,16S,17S,18S,19E,21Z)-15,37-dihydroxy-11-methoxy-3,7,12,16,18,22-hexamethyl-2,6,23-trioxo-30-piperidin-4-yloxy-8,27,38,39-tetraoxa-24,34-diazaheptacyclo[23.11.1.14,7.114,17.05,36.026,35.028,33]nonatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate

[(7S,9E,11S,12R,13R,14R,15R,16S,17S,18S,19E,21Z)-15,37-dihydroxy-11-methoxy-3,7,12,16,18,22-hexamethyl-2,6,23-trioxo-30-piperidin-4-yloxy-8,27,38,39-tetraoxa-24,34-diazaheptacyclo[23.11.1.14,7.114,17.05,36.026,35.028,33]nonatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate (PubChem CID 146256571) has the molecular formula C47H53N3O13 and a molecular weight of 867.95 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13R,14R,15R,16S,17S,18S,19E,21Z)-15,37-dihydroxy-11-methoxy-3,7,12,16,18,22-hexamethyl-2,6,23-trioxo-30-piperidin-4-yloxy-8,27,38,39-tetraoxa-24,34-diazaheptacyclo[23.11.1.14,7.114,17.05,36.026,35.028,33]nonatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(7S,9E,11S,12R,13R,14R,15R,16S,17S,18S,19E,21Z)-15,37-dihydroxy-11-methoxy-3,7,12,16,18,22-hexamethyl-2,6,23-trioxo-30-piperidin-4-yloxy-8,27,38,39-tetraoxa-24,34-diazaheptacyclo[23.11.1.14,7.114,17.05,36.026,35.028,33]nonatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate
• PubChem CID: 146256571
• Molecular Formula: C47H53N3O13
• Molecular Weight: 867.95 g/mol
• Exact Mass: 867.36
• IUPAC Name: [(7S,9E,11S,12R,13R,14R,15R,16S,17S,18S,19E,21Z)-15,37-dihydroxy-11-methoxy-3,7,12,16,18,22-hexamethyl-2,6,23-trioxo-30-piperidin-4-yloxy-8,27,38,39-tetraoxa-24,34-diazaheptacyclo[23.11.1.14,7.114,17.05,36.026,35.028,33]nonatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(=O)c4c(O)c(c5oc6cc(OC7CCNCC7)ccc6nc5c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@@H]2O[C@H]([C@H](O)[C@@H]2C)[C@H](OC(C)=O)[C@@H]1C
• InChI: InChI=1S/C47H53N3O13/c1-21-10-9-11-22(2)46(56)50-36-39(54)33-32(35-43(36)61-31-20-28(12-13-29(31)49-35)60-27-14-17-48-18-15-27)34-41(24(4)37(33)52)63-47(7,45(34)55)58-19-16-30(57-8)23(3)42(59-26(6)51)44-38(53)25(5)40(21)62-44/h9-13,16,19-21,23,25,27,30,38,40,42,44,48,53-54H,14-15,17-18H2,1-8H3,(H,50,56)/b10-9+,19-16+,22-11-/t21-,23+,25-,30-,38+,40-,42+,44+,47-/m0/s1
• InChIKey: NDAQILIVUIYYKB-ZNVYLEBESA-N
• XLogP: 5.90
• TPSA: 214.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.95
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,12R,13R,14R,15R,16S,17S,18S,19E,21Z)-15,37-dihydroxy-11-methoxy-3,7,12,16,18,22-hexamethyl-2,6,23-trioxo-30-piperidin-4-yloxy-8,27,38,39-tetraoxa-24,34-diazaheptacyclo[23.11.1.14,7.114,17.05,36.026,35.028,33]nonatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate?

The IUPAC name of [(7S,9E,11S,12R,13R,14R,15R,16S,17S,18S,19E,21Z)-15,37-dihydroxy-11-methoxy-3,7,12,16,18,22-hexamethyl-2,6,23-trioxo-30-piperidin-4-yloxy-8,27,38,39-tetraoxa-24,34-diazaheptacyclo[23.11.1.14,7.114,17.05,36.026,35.028,33]nonatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate (CID 146256571) is [(7S,9E,11S,12R,13R,14R,15R,16S,17S,18S,19E,21Z)-15,37-dihydroxy-11-methoxy-3,7,12,16,18,22-hexamethyl-2,6,23-trioxo-30-piperidin-4-yloxy-8,27,38,39-tetraoxa-24,34-diazaheptacyclo[23.11.1.14,7.114,17.05,36.026,35.028,33]nonatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate.

What is the SMILES notation for [(7S,9E,11S,12R,13R,14R,15R,16S,17S,18S,19E,21Z)-15,37-dihydroxy-11-methoxy-3,7,12,16,18,22-hexamethyl-2,6,23-trioxo-30-piperidin-4-yloxy-8,27,38,39-tetraoxa-24,34-diazaheptacyclo[23.11.1.14,7.114,17.05,36.026,35.028,33]nonatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate?

The canonical SMILES for [(7S,9E,11S,12R,13R,14R,15R,16S,17S,18S,19E,21Z)-15,37-dihydroxy-11-methoxy-3,7,12,16,18,22-hexamethyl-2,6,23-trioxo-30-piperidin-4-yloxy-8,27,38,39-tetraoxa-24,34-diazaheptacyclo[23.11.1.14,7.114,17.05,36.026,35.028,33]nonatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(=O)c4c(O)c(c5oc6cc(OC7CCNCC7)ccc6nc5c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@@H]2O[C@H]([C@H](O)[C@@H]2C)[C@H](OC(C)=O)[C@@H]1C.

What is the InChIKey of [(7S,9E,11S,12R,13R,14R,15R,16S,17S,18S,19E,21Z)-15,37-dihydroxy-11-methoxy-3,7,12,16,18,22-hexamethyl-2,6,23-trioxo-30-piperidin-4-yloxy-8,27,38,39-tetraoxa-24,34-diazaheptacyclo[23.11.1.14,7.114,17.05,36.026,35.028,33]nonatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate?

The InChIKey is NDAQILIVUIYYKB-ZNVYLEBESA-N. The full InChI is InChI=1S/C47H53N3O13/c1-21-10-9-11-22(2)46(56)50-36-39(54)33-32(35-43(36)61-31-20-28(12-13-29(31)49-35)60-27-14-17-48-18-15-27)34-41(24(4)37(33)52)63-47(7,45(34)55)58-19-16-30(57-8)23(3)42(59-26(6)51)44-38(53)25(5)40(21)62-44/h9-13,16,19-21,23,25,27,30,38,40,42,44,48,53-54H,14-15,17-18H2,1-8H3,(H,50,56)/b10-9+,19-16+,22-11-/t21-,23+,25-,30-,38+,40-,42+,44+,47-/m0/s1.

What are the key properties of [(7S,9E,11S,12R,13R,14R,15R,16S,17S,18S,19E,21Z)-15,37-dihydroxy-11-methoxy-3,7,12,16,18,22-hexamethyl-2,6,23-trioxo-30-piperidin-4-yloxy-8,27,38,39-tetraoxa-24,34-diazaheptacyclo[23.11.1.14,7.114,17.05,36.026,35.028,33]nonatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate?

[(7S,9E,11S,12R,13R,14R,15R,16S,17S,18S,19E,21Z)-15,37-dihydroxy-11-methoxy-3,7,12,16,18,22-hexamethyl-2,6,23-trioxo-30-piperidin-4-yloxy-8,27,38,39-tetraoxa-24,34-diazaheptacyclo[23.11.1.14,7.114,17.05,36.026,35.028,33]nonatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate has a molecular weight of 867.95 g/mol, XLogP of 5.90, 4 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13R,14R,15R,16S,17S,18S,19E,21Z)-15,37-dihydroxy-11-methoxy-3,7,12,16,18,22-hexamethyl-2,6,23-trioxo-30-piperidin-4-yloxy-8,27,38,39-tetraoxa-24,34-diazaheptacyclo[23.11.1.14,7.114,17.05,36.026,35.028,33]nonatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate is sourced from PubChem (CID 146256571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).