(1S,17R,18S,32R)-26-methoxy-9,19,32-trimethyl-7-trimethylsilyloxy-2,22,31-trioxa-23-azanonacyclo[16.12.2.117,21.01,17.03,16.04,13.06,11.025,30.024,33]tritriaconta-3(16),4(13),6(11),8,14,19,21(33),23,25(30),26,28-undecaene-5,12-dione

C36H33NO7Si — CID 71764283

IUPAC(1S,17R,18S,32R)-26-methoxy-9,19,32-trimethyl-7-trimethylsilyloxy-2,22,31-trioxa-23-azanonacyclo[16.12.2.117,21.01,17.03,16.04,13.06,11.025,30.024,33]tritriaconta-3(16),4(13),6(11),8,14,19,21(33),23,25(30),26,28-undecaene-5,12-dione
SMILESCOc1cccc2c1-c1noc3c1[C@@]14c5ccc6c(c5O[C@@]21O[C@H](C)[C@H]4C(C)=C3)C(=O)C1=C(CC(C)=CC1O[Si](C)(C)C)C6=O
InChIInChI=1S/C36H33NO7Si/c1-16-13-20-26(24(14-16)44-45(5,6)7)33(39)27-19(32(20)38)11-12-22-34(27)42-36-21-9-8-10-23(40-4)28(21)31-30-25(43-37-31)15-17(2)29(18(3)41-36)35(22,30)36/h8-12,14-15,18,24,29H,13H2,1-7H3/t18-,24?,29-,35+,36+/m1/s1
InChIKeyQOSZFUYBTWLPTC-OSOSPSPSSA-N
MW619.75 g/mol
LogP6.89
Rot. Bonds3

About (1S,17R,18S,32R)-26-methoxy-9,19,32-trimethyl-7-trimethylsilyloxy-2,22,31-trioxa-23-azanonacyclo[16.12.2.117,21.01,17.03,16.04,13.06,11.025,30.024,33]tritriaconta-3(16),4(13),6(11),8,14,19,21(33),23,25(30),26,28-undecaene-5,12-dione

(1S,17R,18S,32R)-26-methoxy-9,19,32-trimethyl-7-trimethylsilyloxy-2,22,31-trioxa-23-azanonacyclo[16.12.2.117,21.01,17.03,16.04,13.06,11.025,30.024,33]tritriaconta-3(16),4(13),6(11),8,14,19,21(33),23,25(30),26,28-undecaene-5,12-dione (PubChem CID 71764283) has the molecular formula C36H33NO7Si and a molecular weight of 619.75 g/mol. Its IUPAC name is (1S,17R,18S,32R)-26-methoxy-9,19,32-trimethyl-7-trimethylsilyloxy-2,22,31-trioxa-23-azanonacyclo[16.12.2.117,21.01,17.03,16.04,13.06,11.025,30.024,33]tritriaconta-3(16),4(13),6(11),8,14,19,21(33),23,25(30),26,28-undecaene-5,12-dione.

Molecular Properties

Compound Name(1S,17R,18S,32R)-26-methoxy-9,19,32-trimethyl-7-trimethylsilyloxy-2,22,31-trioxa-23-azanonacyclo[16.12.2.117,21.01,17.03,16.04,13.06,11.025,30.024,33]tritriaconta-3(16),4(13),6(11),8,14,19,21(33),23,25(30),26,28-undecaene-5,12-dione
PubChem CID71764283
Molecular FormulaC36H33NO7Si
Molecular Weight619.75 g/mol
Exact Mass619.20
IUPAC Name(1S,17R,18S,32R)-26-methoxy-9,19,32-trimethyl-7-trimethylsilyloxy-2,22,31-trioxa-23-azanonacyclo[16.12.2.117,21.01,17.03,16.04,13.06,11.025,30.024,33]tritriaconta-3(16),4(13),6(11),8,14,19,21(33),23,25(30),26,28-undecaene-5,12-dione
SMILESCOc1cccc2c1-c1noc3c1[C@@]14c5ccc6c(c5O[C@@]21O[C@H](C)[C@H]4C(C)=C3)C(=O)C1=C(CC(C)=CC1O[Si](C)(C)C)C6=O
InChIInChI=1S/C36H33NO7Si/c1-16-13-20-26(24(14-16)44-45(5,6)7)33(39)27-19(32(20)38)11-12-22-34(27)42-36-21-9-8-10-23(40-4)28(21)31-30-25(43-37-31)15-17(2)29(18(3)41-36)35(22,30)36/h8-12,14-15,18,24,29H,13H2,1-7H3/t18-,24?,29-,35+,36+/m1/s1
InChIKeyQOSZFUYBTWLPTC-OSOSPSPSSA-N
XLogP6.89
TPSA97.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.75
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,17R,18S,32R)-26-methoxy-9,19,32-trimethyl-7-trimethylsilyloxy-2,22,31-trioxa-23-azanonacyclo[16.12.2.117,21.01,17.03,16.04,13.06,11.025,30.024,33]tritriaconta-3(16),4(13),6(11),8,14,19,21(33),23,25(30),26,28-undecaene-5,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,17R,18S,32R)-26-methoxy-9,19,32-trimethyl-7-trimethylsilyloxy-2,22,31-trioxa-23-azanonacyclo[16.12.2.117,21.01,17.03,16.04,13.06,11.025,30.024,33]tritriaconta-3(16),4(13),6(11),8,14,19,21(33),23,25(30),26,28-undecaene-5,12-dione?
The IUPAC name of (1S,17R,18S,32R)-26-methoxy-9,19,32-trimethyl-7-trimethylsilyloxy-2,22,31-trioxa-23-azanonacyclo[16.12.2.117,21.01,17.03,16.04,13.06,11.025,30.024,33]tritriaconta-3(16),4(13),6(11),8,14,19,21(33),23,25(30),26,28-undecaene-5,12-dione (CID 71764283) is (1S,17R,18S,32R)-26-methoxy-9,19,32-trimethyl-7-trimethylsilyloxy-2,22,31-trioxa-23-azanonacyclo[16.12.2.117,21.01,17.03,16.04,13.06,11.025,30.024,33]tritriaconta-3(16),4(13),6(11),8,14,19,21(33),23,25(30),26,28-undecaene-5,12-dione.
What is the SMILES notation for (1S,17R,18S,32R)-26-methoxy-9,19,32-trimethyl-7-trimethylsilyloxy-2,22,31-trioxa-23-azanonacyclo[16.12.2.117,21.01,17.03,16.04,13.06,11.025,30.024,33]tritriaconta-3(16),4(13),6(11),8,14,19,21(33),23,25(30),26,28-undecaene-5,12-dione?
The canonical SMILES for (1S,17R,18S,32R)-26-methoxy-9,19,32-trimethyl-7-trimethylsilyloxy-2,22,31-trioxa-23-azanonacyclo[16.12.2.117,21.01,17.03,16.04,13.06,11.025,30.024,33]tritriaconta-3(16),4(13),6(11),8,14,19,21(33),23,25(30),26,28-undecaene-5,12-dione is COc1cccc2c1-c1noc3c1[C@@]14c5ccc6c(c5O[C@@]21O[C@H](C)[C@H]4C(C)=C3)C(=O)C1=C(CC(C)=CC1O[Si](C)(C)C)C6=O.
What is the InChIKey of (1S,17R,18S,32R)-26-methoxy-9,19,32-trimethyl-7-trimethylsilyloxy-2,22,31-trioxa-23-azanonacyclo[16.12.2.117,21.01,17.03,16.04,13.06,11.025,30.024,33]tritriaconta-3(16),4(13),6(11),8,14,19,21(33),23,25(30),26,28-undecaene-5,12-dione?
The InChIKey is QOSZFUYBTWLPTC-OSOSPSPSSA-N. The full InChI is InChI=1S/C36H33NO7Si/c1-16-13-20-26(24(14-16)44-45(5,6)7)33(39)27-19(32(20)38)11-12-22-34(27)42-36-21-9-8-10-23(40-4)28(21)31-30-25(43-37-31)15-17(2)29(18(3)41-36)35(22,30)36/h8-12,14-15,18,24,29H,13H2,1-7H3/t18-,24?,29-,35+,36+/m1/s1.
What are the key properties of (1S,17R,18S,32R)-26-methoxy-9,19,32-trimethyl-7-trimethylsilyloxy-2,22,31-trioxa-23-azanonacyclo[16.12.2.117,21.01,17.03,16.04,13.06,11.025,30.024,33]tritriaconta-3(16),4(13),6(11),8,14,19,21(33),23,25(30),26,28-undecaene-5,12-dione?
(1S,17R,18S,32R)-26-methoxy-9,19,32-trimethyl-7-trimethylsilyloxy-2,22,31-trioxa-23-azanonacyclo[16.12.2.117,21.01,17.03,16.04,13.06,11.025,30.024,33]tritriaconta-3(16),4(13),6(11),8,14,19,21(33),23,25(30),26,28-undecaene-5,12-dione has a molecular weight of 619.75 g/mol, XLogP of 6.89, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,17R,18S,32R)-26-methoxy-9,19,32-trimethyl-7-trimethylsilyloxy-2,22,31-trioxa-23-azanonacyclo[16.12.2.117,21.01,17.03,16.04,13.06,11.025,30.024,33]tritriaconta-3(16),4(13),6(11),8,14,19,21(33),23,25(30),26,28-undecaene-5,12-dione is sourced from PubChem (CID 71764283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).