2-[(1S,3R,7R,9S,11R,13S,17R,19R,20R)-17-[(E,3S)-3,4-bis(2,2-dimethylpropanoyloxy)but-1-enyl]-20-hydroxy-5-triethylsilyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-5,15-dien-7-yl]ethyl 2,2-dimethylpropanoate

C43H70O11Si — CID 101180807

IUPAC2-[(1S,3R,7R,9S,11R,13S,17R,19R,20R)-17-[(E,3S)-3,4-bis(2,2-dimethylpropanoyloxy)but-1-enyl]-20-hydroxy-5-triethylsilyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-5,15-dien-7-yl]ethyl 2,2-dimethylpropanoate
SMILESCC[Si](CC)(CC)C1=C[C@@H](CCOC(=O)C(C)(C)C)O[C@H]2C[C@H]3O[C@H]4CC=C[C@H](/C=C/[C@@H](COC(=O)C(C)(C)C)OC(=O)C(C)(C)C)O[C@@H]4[C@@H](O)[C@@H]3O[C@@H]2C1
InChIInChI=1S/C43H70O11Si/c1-13-55(14-2,15-3)30-23-28(21-22-48-38(45)41(4,5)6)50-33-25-34-37(54-32(33)24-30)35(44)36-31(53-34)18-16-17-27(51-36)19-20-29(52-40(47)43(10,11)12)26-49-39(46)42(7,8)9/h16-17,19-20,23,27-29,31-37,44H,13-15,18,21-22,24-26H2,1-12H3/b20-19+/t27-,28-,29+,31+,32-,33+,34-,35-,36+,37-/m1/s1
InChIKeySHZFMRMIOASEPC-VRIBINDLSA-N
MW791.11 g/mol
LogP7.20
Rot. Bonds12

About 2-[(1S,3R,7R,9S,11R,13S,17R,19R,20R)-17-[(E,3S)-3,4-bis(2,2-dimethylpropanoyloxy)but-1-enyl]-20-hydroxy-5-triethylsilyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-5,15-dien-7-yl]ethyl 2,2-dimethylpropanoate

2-[(1S,3R,7R,9S,11R,13S,17R,19R,20R)-17-[(E,3S)-3,4-bis(2,2-dimethylpropanoyloxy)but-1-enyl]-20-hydroxy-5-triethylsilyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-5,15-dien-7-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 101180807) has the molecular formula C43H70O11Si and a molecular weight of 791.11 g/mol. Its IUPAC name is 2-[(1S,3R,7R,9S,11R,13S,17R,19R,20R)-17-[(E,3S)-3,4-bis(2,2-dimethylpropanoyloxy)but-1-enyl]-20-hydroxy-5-triethylsilyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-5,15-dien-7-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[(1S,3R,7R,9S,11R,13S,17R,19R,20R)-17-[(E,3S)-3,4-bis(2,2-dimethylpropanoyloxy)but-1-enyl]-20-hydroxy-5-triethylsilyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-5,15-dien-7-yl]ethyl 2,2-dimethylpropanoate
PubChem CID101180807
Molecular FormulaC43H70O11Si
Molecular Weight791.11 g/mol
Exact Mass790.47
IUPAC Name2-[(1S,3R,7R,9S,11R,13S,17R,19R,20R)-17-[(E,3S)-3,4-bis(2,2-dimethylpropanoyloxy)but-1-enyl]-20-hydroxy-5-triethylsilyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-5,15-dien-7-yl]ethyl 2,2-dimethylpropanoate
SMILESCC[Si](CC)(CC)C1=C[C@@H](CCOC(=O)C(C)(C)C)O[C@H]2C[C@H]3O[C@H]4CC=C[C@H](/C=C/[C@@H](COC(=O)C(C)(C)C)OC(=O)C(C)(C)C)O[C@@H]4[C@@H](O)[C@@H]3O[C@@H]2C1
InChIInChI=1S/C43H70O11Si/c1-13-55(14-2,15-3)30-23-28(21-22-48-38(45)41(4,5)6)50-33-25-34-37(54-32(33)24-30)35(44)36-31(53-34)18-16-17-27(51-36)19-20-29(52-40(47)43(10,11)12)26-49-39(46)42(7,8)9/h16-17,19-20,23,27-29,31-37,44H,13-15,18,21-22,24-26H2,1-12H3/b20-19+/t27-,28-,29+,31+,32-,33+,34-,35-,36+,37-/m1/s1
InChIKeySHZFMRMIOASEPC-VRIBINDLSA-N
XLogP7.20
TPSA136.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.11
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(1S,3R,7R,9S,11R,13S,17R,19R,20R)-17-[(E,3S)-3,4-bis(2,2-dimethylpropanoyloxy)but-1-enyl]-20-hydroxy-5-triethylsilyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-5,15-dien-7-yl]ethyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,7R,9S,11R,13S,17R,19R,20R)-17-[(E,3S)-3,4-bis(2,2-dimethylpropanoyloxy)but-1-enyl]-20-hydroxy-5-triethylsilyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-5,15-dien-7-yl]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[(1S,3R,7R,9S,11R,13S,17R,19R,20R)-17-[(E,3S)-3,4-bis(2,2-dimethylpropanoyloxy)but-1-enyl]-20-hydroxy-5-triethylsilyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-5,15-dien-7-yl]ethyl 2,2-dimethylpropanoate (CID 101180807) is 2-[(1S,3R,7R,9S,11R,13S,17R,19R,20R)-17-[(E,3S)-3,4-bis(2,2-dimethylpropanoyloxy)but-1-enyl]-20-hydroxy-5-triethylsilyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-5,15-dien-7-yl]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[(1S,3R,7R,9S,11R,13S,17R,19R,20R)-17-[(E,3S)-3,4-bis(2,2-dimethylpropanoyloxy)but-1-enyl]-20-hydroxy-5-triethylsilyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-5,15-dien-7-yl]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[(1S,3R,7R,9S,11R,13S,17R,19R,20R)-17-[(E,3S)-3,4-bis(2,2-dimethylpropanoyloxy)but-1-enyl]-20-hydroxy-5-triethylsilyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-5,15-dien-7-yl]ethyl 2,2-dimethylpropanoate is CC[Si](CC)(CC)C1=C[C@@H](CCOC(=O)C(C)(C)C)O[C@H]2C[C@H]3O[C@H]4CC=C[C@H](/C=C/[C@@H](COC(=O)C(C)(C)C)OC(=O)C(C)(C)C)O[C@@H]4[C@@H](O)[C@@H]3O[C@@H]2C1.
What is the InChIKey of 2-[(1S,3R,7R,9S,11R,13S,17R,19R,20R)-17-[(E,3S)-3,4-bis(2,2-dimethylpropanoyloxy)but-1-enyl]-20-hydroxy-5-triethylsilyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-5,15-dien-7-yl]ethyl 2,2-dimethylpropanoate?
The InChIKey is SHZFMRMIOASEPC-VRIBINDLSA-N. The full InChI is InChI=1S/C43H70O11Si/c1-13-55(14-2,15-3)30-23-28(21-22-48-38(45)41(4,5)6)50-33-25-34-37(54-32(33)24-30)35(44)36-31(53-34)18-16-17-27(51-36)19-20-29(52-40(47)43(10,11)12)26-49-39(46)42(7,8)9/h16-17,19-20,23,27-29,31-37,44H,13-15,18,21-22,24-26H2,1-12H3/b20-19+/t27-,28-,29+,31+,32-,33+,34-,35-,36+,37-/m1/s1.
What are the key properties of 2-[(1S,3R,7R,9S,11R,13S,17R,19R,20R)-17-[(E,3S)-3,4-bis(2,2-dimethylpropanoyloxy)but-1-enyl]-20-hydroxy-5-triethylsilyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-5,15-dien-7-yl]ethyl 2,2-dimethylpropanoate?
2-[(1S,3R,7R,9S,11R,13S,17R,19R,20R)-17-[(E,3S)-3,4-bis(2,2-dimethylpropanoyloxy)but-1-enyl]-20-hydroxy-5-triethylsilyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-5,15-dien-7-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 791.11 g/mol, XLogP of 7.20, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,7R,9S,11R,13S,17R,19R,20R)-17-[(E,3S)-3,4-bis(2,2-dimethylpropanoyloxy)but-1-enyl]-20-hydroxy-5-triethylsilyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-5,15-dien-7-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 101180807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).