methyl 2-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-(2-oxopropyl)-16,17-bis(phenylmethoxy)-5-triethylsilyl-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-8-yl]acetate

C42H56O10Si — CID 101106603

IUPACmethyl 2-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-(2-oxopropyl)-16,17-bis(phenylmethoxy)-5-triethylsilyl-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-8-yl]acetate
SMILESCC[Si](CC)(CC)[C@@]12C[C@H]3O[C@H]4C[C@H]5O[C@@H](CC(C)=O)[C@H](OCc6ccccc6)[C@@H](OCc6ccccc6)[C@@H]5O[C@@H]4C=C[C@@H]3O[C@H](CC(=O)OC)[C@@H]1O2
InChIInChI=1S/C42H56O10Si/c1-6-53(7-2,8-3)42-24-36-31(48-35(41(42)52-42)23-37(44)45-5)20-19-30-32(49-36)22-34-39(51-30)40(47-26-29-17-13-10-14-18-29)38(33(50-34)21-27(4)43)46-25-28-15-11-9-12-16-28/h9-20,30-36,38-41H,6-8,21-26H2,1-5H3/t30-,31+,32+,33+,34-,35-,36-,38+,39-,40-,41+,42+/m1/s1
InChIKeyOAVFCZMESCRASF-XZQGILLXSA-N
MW748.99 g/mol
LogP6.29
Rot. Bonds14

About methyl 2-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-(2-oxopropyl)-16,17-bis(phenylmethoxy)-5-triethylsilyl-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-8-yl]acetate

methyl 2-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-(2-oxopropyl)-16,17-bis(phenylmethoxy)-5-triethylsilyl-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-8-yl]acetate (PubChem CID 101106603) has the molecular formula C42H56O10Si and a molecular weight of 748.99 g/mol. Its IUPAC name is methyl 2-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-(2-oxopropyl)-16,17-bis(phenylmethoxy)-5-triethylsilyl-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-8-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-(2-oxopropyl)-16,17-bis(phenylmethoxy)-5-triethylsilyl-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-8-yl]acetate
PubChem CID101106603
Molecular FormulaC42H56O10Si
Molecular Weight748.99 g/mol
Exact Mass748.36
IUPAC Namemethyl 2-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-(2-oxopropyl)-16,17-bis(phenylmethoxy)-5-triethylsilyl-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-8-yl]acetate
SMILESCC[Si](CC)(CC)[C@@]12C[C@H]3O[C@H]4C[C@H]5O[C@@H](CC(C)=O)[C@H](OCc6ccccc6)[C@@H](OCc6ccccc6)[C@@H]5O[C@@H]4C=C[C@@H]3O[C@H](CC(=O)OC)[C@@H]1O2
InChIInChI=1S/C42H56O10Si/c1-6-53(7-2,8-3)42-24-36-31(48-35(41(42)52-42)23-37(44)45-5)20-19-30-32(49-36)22-34-39(51-30)40(47-26-29-17-13-10-14-18-29)38(33(50-34)21-27(4)43)46-25-28-15-11-9-12-16-28/h9-20,30-36,38-41H,6-8,21-26H2,1-5H3/t30-,31+,32+,33+,34-,35-,36-,38+,39-,40-,41+,42+/m1/s1
InChIKeyOAVFCZMESCRASF-XZQGILLXSA-N
XLogP6.29
TPSA111.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.99
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 2-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-(2-oxopropyl)-16,17-bis(phenylmethoxy)-5-triethylsilyl-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-8-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-(2-oxopropyl)-16,17-bis(phenylmethoxy)-5-triethylsilyl-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-8-yl]acetate?
The IUPAC name of methyl 2-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-(2-oxopropyl)-16,17-bis(phenylmethoxy)-5-triethylsilyl-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-8-yl]acetate (CID 101106603) is methyl 2-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-(2-oxopropyl)-16,17-bis(phenylmethoxy)-5-triethylsilyl-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-8-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-(2-oxopropyl)-16,17-bis(phenylmethoxy)-5-triethylsilyl-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-8-yl]acetate?
The canonical SMILES for methyl 2-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-(2-oxopropyl)-16,17-bis(phenylmethoxy)-5-triethylsilyl-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-8-yl]acetate is CC[Si](CC)(CC)[C@@]12C[C@H]3O[C@H]4C[C@H]5O[C@@H](CC(C)=O)[C@H](OCc6ccccc6)[C@@H](OCc6ccccc6)[C@@H]5O[C@@H]4C=C[C@@H]3O[C@H](CC(=O)OC)[C@@H]1O2.
What is the InChIKey of methyl 2-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-(2-oxopropyl)-16,17-bis(phenylmethoxy)-5-triethylsilyl-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-8-yl]acetate?
The InChIKey is OAVFCZMESCRASF-XZQGILLXSA-N. The full InChI is InChI=1S/C42H56O10Si/c1-6-53(7-2,8-3)42-24-36-31(48-35(41(42)52-42)23-37(44)45-5)20-19-30-32(49-36)22-34-39(51-30)40(47-26-29-17-13-10-14-18-29)38(33(50-34)21-27(4)43)46-25-28-15-11-9-12-16-28/h9-20,30-36,38-41H,6-8,21-26H2,1-5H3/t30-,31+,32+,33+,34-,35-,36-,38+,39-,40-,41+,42+/m1/s1.
What are the key properties of methyl 2-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-(2-oxopropyl)-16,17-bis(phenylmethoxy)-5-triethylsilyl-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-8-yl]acetate?
methyl 2-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-(2-oxopropyl)-16,17-bis(phenylmethoxy)-5-triethylsilyl-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-8-yl]acetate has a molecular weight of 748.99 g/mol, XLogP of 6.29, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-(2-oxopropyl)-16,17-bis(phenylmethoxy)-5-triethylsilyl-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-8-yl]acetate is sourced from PubChem (CID 101106603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).