[(7S,9E,12R,13R,14R,15R,16S,17S,18S,19E,21Z)-30-bromo-15,37-dihydroxy-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

About [(7S,9E,12R,13R,14R,15R,16S,17S,18S,19E,21Z)-30-bromo-15,37-dihydroxy-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,12R,13R,14R,15R,16S,17S,18S,19E,21Z)-30-bromo-15,37-dihydroxy-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 147980394) has the molecular formula C41H41BrN2O11 and a molecular weight of 817.69 g/mol. Its IUPAC name is [(7S,9E,12R,13R,14R,15R,16S,17S,18S,19E,21Z)-30-bromo-15,37-dihydroxy-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,12R,13R,14R,15R,16S,17S,18S,19E,21Z)-30-bromo-15,37-dihydroxy-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	147980394
Molecular Formula	C41H41BrN2O11
Molecular Weight	817.69 g/mol
Exact Mass	816.19
IUPAC Name	[(7S,9E,12R,13R,14R,15R,16S,17S,18S,19E,21Z)-30-bromo-15,37-dihydroxy-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	CC(=O)O[C@H]1[C@@H]2O[C@H]([C@@H](C)[C@H]2O)[C@@H](C)/C=C/C=C(/C)C(=O)Nc2c(O)c3c(=O)c(C)c4c(c3c3nc5ccc(Br)cc5oc23)C(=O)[C@@](C)(O/C=C/C[C@H]1C)O4
InChI	InChI=1S/C41H41BrN2O11/c1-17-10-8-11-19(3)40(50)44-30-33(48)27-26(29-37(30)53-25-16-23(42)13-14-24(25)43-29)28-36(20(4)31(27)46)55-41(7,39(28)49)51-15-9-12-18(2)35(52-22(6)45)38-32(47)21(5)34(17)54-38/h8-11,13-18,21,32,34-35,38,47-48H,12H2,1-7H3,(H,44,50)/b10-8+,15-9+,19-11-/t17-,18+,21-,32+,34-,35+,38+,41-/m0/s1
InChIKey	DBIQOFHUCGJECP-CHYLTUORSA-N
XLogP	6.91
TPSA	183.72 Å²
H-Bond Donors	3
H-Bond Acceptors	12
Rotatable Bonds	1
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.69
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,12R,13R,14R,15R,16S,17S,18S,19E,21Z)-30-bromo-15,37-dihydroxy-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,12R,13R,14R,15R,16S,17S,18S,19E,21Z)-30-bromo-15,37-dihydroxy-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 147980394) is [(7S,9E,12R,13R,14R,15R,16S,17S,18S,19E,21Z)-30-bromo-15,37-dihydroxy-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,12R,13R,14R,15R,16S,17S,18S,19E,21Z)-30-bromo-15,37-dihydroxy-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,12R,13R,14R,15R,16S,17S,18S,19E,21Z)-30-bromo-15,37-dihydroxy-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 CC(=O)O[C@H]1[C@@H]2O[C@H]([C@@H](C)[C@H]2O)[C@@H](C)/C=C/C=C(/C)C(=O)Nc2c(O)c3c(=O)c(C)c4c(c3c3nc5ccc(Br)cc5oc23)C(=O)[C@@](C)(O/C=C/C[C@H]1C)O4.

What is the InChIKey of [(7S,9E,12R,13R,14R,15R,16S,17S,18S,19E,21Z)-30-bromo-15,37-dihydroxy-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 DBIQOFHUCGJECP-CHYLTUORSA-N. The full InChI is InChI=1S/C41H41BrN2O11/c1-17-10-8-11-19(3)40(50)44-30-33(48)27-26(29-37(30)53-25-16-23(42)13-14-24(25)43-29)28-36(20(4)31(27)46)55-41(7,39(28)49)51-15-9-12-18(2)35(52-22(6)45)38-32(47)21(5)34(17)54-38/h8-11,13-18,21,32,34-35,38,47-48H,12H2,1-7H3,(H,44,50)/b10-8+,15-9+,19-11-/t17-,18+,21-,32+,34-,35+,38+,41-/m0/s1.

What are the key properties of [(7S,9E,12R,13R,14R,15R,16S,17S,18S,19E,21Z)-30-bromo-15,37-dihydroxy-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?

Where does this data come from?

All data for [(7S,9E,12R,13R,14R,15R,16S,17S,18S,19E,21Z)-30-bromo-15,37-dihydroxy-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 147980394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).