[(7S,9E,11S,12R,13R,14R,15R,16S,17S,18S,19E,21Z)-31-[2-(dimethylamino)ethoxy]-15,37-dihydroxy-11-methoxy-3,7,12,16,18,22-hexamethyl-2,6,23-trioxo-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

C46H53N3O13 — CID 154951014

About [(7S,9E,11S,12R,13R,14R,15R,16S,17S,18S,19E,21Z)-31-[2-(dimethylamino)ethoxy]-15,37-dihydroxy-11-methoxy-3,7,12,16,18,22-hexamethyl-2,6,23-trioxo-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)-31-[2-(dimethylamino)ethoxy]-15,37-dihydroxy-11-methoxy-3,7,12,16,18,22-hexamethyl-2,6,23-trioxo-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 154951014) has the molecular formula C46H53N3O13 and a molecular weight of 855.94 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13R,14R,15R,16S,17S,18S,19E,21Z)-31-[2-(dimethylamino)ethoxy]-15,37-dihydroxy-11-methoxy-3,7,12,16,18,22-hexamethyl-2,6,23-trioxo-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)-31-[2-(dimethylamino)ethoxy]-15,37-dihydroxy-11-methoxy-3,7,12,16,18,22-hexamethyl-2,6,23-trioxo-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: 154951014
• Molecular Formula: C46H53N3O13
• Molecular Weight: 855.94 g/mol
• Exact Mass: 855.36
• IUPAC Name: [(7S,9E,11S,12R,13R,14R,15R,16S,17S,18S,19E,21Z)-31-[2-(dimethylamino)ethoxy]-15,37-dihydroxy-11-methoxy-3,7,12,16,18,22-hexamethyl-2,6,23-trioxo-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(c5oc6ccc(OCCN(C)C)cc6nc5c4c3C2=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/C46H53N3O13/c1-21-12-11-13-22(2)45(55)48-35-38(53)32-31(34-42(35)60-30-15-14-27(20-28(30)47-34)57-19-17-49(8)9)33-40(24(4)36(32)51)62-46(7,44(33)54)58-18-16-29(56-10)23(3)41(59-26(6)50)43-37(52)25(5)39(21)61-43/h11-16,18,20-21,23,25,29,37,39,41,43,52-53H,17,19H2,1-10H3,(H,48,55)/b12-11+,18-16+,22-13-/t21-,23+,25-,29-,37+,39-,41+,43+,46-/m0/s1
• InChIKey: XPZMMMOKGYUBLG-USBSMKPMSA-N
• XLogP: 5.71
• TPSA: 205.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.94
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
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)-31-[2-(dimethylamino)ethoxy]-15,37-dihydroxy-11-methoxy-3,7,12,16,18,22-hexamethyl-2,6,23-trioxo-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)-31-[2-(dimethylamino)ethoxy]-15,37-dihydroxy-11-methoxy-3,7,12,16,18,22-hexamethyl-2,6,23-trioxo-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 154951014) is [(7S,9E,11S,12R,13R,14R,15R,16S,17S,18S,19E,21Z)-31-[2-(dimethylamino)ethoxy]-15,37-dihydroxy-11-methoxy-3,7,12,16,18,22-hexamethyl-2,6,23-trioxo-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)-31-[2-(dimethylamino)ethoxy]-15,37-dihydroxy-11-methoxy-3,7,12,16,18,22-hexamethyl-2,6,23-trioxo-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)-31-[2-(dimethylamino)ethoxy]-15,37-dihydroxy-11-methoxy-3,7,12,16,18,22-hexamethyl-2,6,23-trioxo-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(c5oc6ccc(OCCN(C)C)cc6nc5c4c3C2=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)-31-[2-(dimethylamino)ethoxy]-15,37-dihydroxy-11-methoxy-3,7,12,16,18,22-hexamethyl-2,6,23-trioxo-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 XPZMMMOKGYUBLG-USBSMKPMSA-N. The full InChI is InChI=1S/C46H53N3O13/c1-21-12-11-13-22(2)45(55)48-35-38(53)32-31(34-42(35)60-30-15-14-27(20-28(30)47-34)57-19-17-49(8)9)33-40(24(4)36(32)51)62-46(7,44(33)54)58-18-16-29(56-10)23(3)41(59-26(6)50)43-37(52)25(5)39(21)61-43/h11-16,18,20-21,23,25,29,37,39,41,43,52-53H,17,19H2,1-10H3,(H,48,55)/b12-11+,18-16+,22-13-/t21-,23+,25-,29-,37+,39-,41+,43+,46-/m0/s1.

What are the key properties of [(7S,9E,11S,12R,13R,14R,15R,16S,17S,18S,19E,21Z)-31-[2-(dimethylamino)ethoxy]-15,37-dihydroxy-11-methoxy-3,7,12,16,18,22-hexamethyl-2,6,23-trioxo-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)-31-[2-(dimethylamino)ethoxy]-15,37-dihydroxy-11-methoxy-3,7,12,16,18,22-hexamethyl-2,6,23-trioxo-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 855.94 g/mol, XLogP of 5.71, 6 rotatable bonds, 3 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)-31-[2-(dimethylamino)ethoxy]-15,37-dihydroxy-11-methoxy-3,7,12,16,18,22-hexamethyl-2,6,23-trioxo-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 154951014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).