(1R,2R,3R,7R,8R,9S,11R,12S,13R,15S,17R)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-hydroxy-5,5,15-trimethyl-14-oxo-8-phenylmethoxy-4,6,18-trioxapentacyclo[9.6.1.01,9.03,7.013,17]octadecane-2-carbaldehyde

C33H47BrO8Si — CID 52918514

IUPAC(1R,2R,3R,7R,8R,9S,11R,12S,13R,15S,17R)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-hydroxy-5,5,15-trimethyl-14-oxo-8-phenylmethoxy-4,6,18-trioxapentacyclo[9.6.1.01,9.03,7.013,17]octadecane-2-carbaldehyde
SMILESC[C@H]1C[C@@H]2[C@@](O)(C1=O)[C@H](Br)[C@]1(CO[Si](C)(C)C(C)(C)C)C[C@H]3[C@@H](OCc4ccccc4)[C@H]4OC(C)(C)O[C@@H]4[C@@H](C=O)[C@]23O1
InChIInChI=1S/C33H47BrO8Si/c1-19-14-23-32(37,27(19)36)28(34)31(18-39-43(7,8)29(2,3)4)15-21-24(38-17-20-12-10-9-11-13-20)26-25(40-30(5,6)41-26)22(16-35)33(21,23)42-31/h9-13,16,19,21-26,28,37H,14-15,17-18H2,1-8H3/t19-,21-,22+,23+,24+,25+,26+,28+,31+,32+,33-/m0/s1
InChIKeyOUQSQVLBEYUXQH-SRFBTDKCSA-N
MW679.72 g/mol
LogP5.19
Rot. Bonds7

About (1R,2R,3R,7R,8R,9S,11R,12S,13R,15S,17R)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-hydroxy-5,5,15-trimethyl-14-oxo-8-phenylmethoxy-4,6,18-trioxapentacyclo[9.6.1.01,9.03,7.013,17]octadecane-2-carbaldehyde

(1R,2R,3R,7R,8R,9S,11R,12S,13R,15S,17R)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-hydroxy-5,5,15-trimethyl-14-oxo-8-phenylmethoxy-4,6,18-trioxapentacyclo[9.6.1.01,9.03,7.013,17]octadecane-2-carbaldehyde (PubChem CID 52918514) has the molecular formula C33H47BrO8Si and a molecular weight of 679.72 g/mol. Its IUPAC name is (1R,2R,3R,7R,8R,9S,11R,12S,13R,15S,17R)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-hydroxy-5,5,15-trimethyl-14-oxo-8-phenylmethoxy-4,6,18-trioxapentacyclo[9.6.1.01,9.03,7.013,17]octadecane-2-carbaldehyde.

Molecular Properties

Compound Name(1R,2R,3R,7R,8R,9S,11R,12S,13R,15S,17R)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-hydroxy-5,5,15-trimethyl-14-oxo-8-phenylmethoxy-4,6,18-trioxapentacyclo[9.6.1.01,9.03,7.013,17]octadecane-2-carbaldehyde
PubChem CID52918514
Molecular FormulaC33H47BrO8Si
Molecular Weight679.72 g/mol
Exact Mass678.22
IUPAC Name(1R,2R,3R,7R,8R,9S,11R,12S,13R,15S,17R)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-hydroxy-5,5,15-trimethyl-14-oxo-8-phenylmethoxy-4,6,18-trioxapentacyclo[9.6.1.01,9.03,7.013,17]octadecane-2-carbaldehyde
SMILESC[C@H]1C[C@@H]2[C@@](O)(C1=O)[C@H](Br)[C@]1(CO[Si](C)(C)C(C)(C)C)C[C@H]3[C@@H](OCc4ccccc4)[C@H]4OC(C)(C)O[C@@H]4[C@@H](C=O)[C@]23O1
InChIInChI=1S/C33H47BrO8Si/c1-19-14-23-32(37,27(19)36)28(34)31(18-39-43(7,8)29(2,3)4)15-21-24(38-17-20-12-10-9-11-13-20)26-25(40-30(5,6)41-26)22(16-35)33(21,23)42-31/h9-13,16,19,21-26,28,37H,14-15,17-18H2,1-8H3/t19-,21-,22+,23+,24+,25+,26+,28+,31+,32+,33-/m0/s1
InChIKeyOUQSQVLBEYUXQH-SRFBTDKCSA-N
XLogP5.19
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.72
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (1R,2R,3R,7R,8R,9S,11R,12S,13R,15S,17R)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-hydroxy-5,5,15-trimethyl-14-oxo-8-phenylmethoxy-4,6,18-trioxapentacyclo[9.6.1.01,9.03,7.013,17]octadecane-2-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,7R,8R,9S,11R,12S,13R,15S,17R)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-hydroxy-5,5,15-trimethyl-14-oxo-8-phenylmethoxy-4,6,18-trioxapentacyclo[9.6.1.01,9.03,7.013,17]octadecane-2-carbaldehyde?
The IUPAC name of (1R,2R,3R,7R,8R,9S,11R,12S,13R,15S,17R)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-hydroxy-5,5,15-trimethyl-14-oxo-8-phenylmethoxy-4,6,18-trioxapentacyclo[9.6.1.01,9.03,7.013,17]octadecane-2-carbaldehyde (CID 52918514) is (1R,2R,3R,7R,8R,9S,11R,12S,13R,15S,17R)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-hydroxy-5,5,15-trimethyl-14-oxo-8-phenylmethoxy-4,6,18-trioxapentacyclo[9.6.1.01,9.03,7.013,17]octadecane-2-carbaldehyde.
What is the SMILES notation for (1R,2R,3R,7R,8R,9S,11R,12S,13R,15S,17R)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-hydroxy-5,5,15-trimethyl-14-oxo-8-phenylmethoxy-4,6,18-trioxapentacyclo[9.6.1.01,9.03,7.013,17]octadecane-2-carbaldehyde?
The canonical SMILES for (1R,2R,3R,7R,8R,9S,11R,12S,13R,15S,17R)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-hydroxy-5,5,15-trimethyl-14-oxo-8-phenylmethoxy-4,6,18-trioxapentacyclo[9.6.1.01,9.03,7.013,17]octadecane-2-carbaldehyde is C[C@H]1C[C@@H]2[C@@](O)(C1=O)[C@H](Br)[C@]1(CO[Si](C)(C)C(C)(C)C)C[C@H]3[C@@H](OCc4ccccc4)[C@H]4OC(C)(C)O[C@@H]4[C@@H](C=O)[C@]23O1.
What is the InChIKey of (1R,2R,3R,7R,8R,9S,11R,12S,13R,15S,17R)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-hydroxy-5,5,15-trimethyl-14-oxo-8-phenylmethoxy-4,6,18-trioxapentacyclo[9.6.1.01,9.03,7.013,17]octadecane-2-carbaldehyde?
The InChIKey is OUQSQVLBEYUXQH-SRFBTDKCSA-N. The full InChI is InChI=1S/C33H47BrO8Si/c1-19-14-23-32(37,27(19)36)28(34)31(18-39-43(7,8)29(2,3)4)15-21-24(38-17-20-12-10-9-11-13-20)26-25(40-30(5,6)41-26)22(16-35)33(21,23)42-31/h9-13,16,19,21-26,28,37H,14-15,17-18H2,1-8H3/t19-,21-,22+,23+,24+,25+,26+,28+,31+,32+,33-/m0/s1.
What are the key properties of (1R,2R,3R,7R,8R,9S,11R,12S,13R,15S,17R)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-hydroxy-5,5,15-trimethyl-14-oxo-8-phenylmethoxy-4,6,18-trioxapentacyclo[9.6.1.01,9.03,7.013,17]octadecane-2-carbaldehyde?
(1R,2R,3R,7R,8R,9S,11R,12S,13R,15S,17R)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-hydroxy-5,5,15-trimethyl-14-oxo-8-phenylmethoxy-4,6,18-trioxapentacyclo[9.6.1.01,9.03,7.013,17]octadecane-2-carbaldehyde has a molecular weight of 679.72 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,7R,8R,9S,11R,12S,13R,15S,17R)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-hydroxy-5,5,15-trimethyl-14-oxo-8-phenylmethoxy-4,6,18-trioxapentacyclo[9.6.1.01,9.03,7.013,17]octadecane-2-carbaldehyde is sourced from PubChem (CID 52918514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).