methyl (1S,2R,4R,7R,8R,9S,10S,11R,12R,13S,16R,17S)-10-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-1,5,9,16-tetramethyl-8-tri(propan-2-yl)silyloxy-20-oxapentacyclo[13.4.1.02,13.04,12.07,11]icosa-5,14-diene-14-carboxylate

C40H70O6Si2 — CID 42597492

IUPACmethyl (1S,2R,4R,7R,8R,9S,10S,11R,12R,13S,16R,17S)-10-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-1,5,9,16-tetramethyl-8-tri(propan-2-yl)silyloxy-20-oxapentacyclo[13.4.1.02,13.04,12.07,11]icosa-5,14-diene-14-carboxylate
SMILESCOC(=O)C1=C2O[C@@](C)(CC[C@H](O)[C@H]2C)[C@@H]2C[C@H]3C(C)=C[C@H]4[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]4[C@H]3[C@H]12
InChIInChI=1S/C40H70O6Si2/c1-21(2)48(22(3)4,23(5)6)46-35-26(9)37(45-47(15,16)39(10,11)12)32-28(35)19-24(7)27-20-29-33(31(27)32)34(38(42)43-14)36-25(8)30(41)17-18-40(29,13)44-36/h19,21-23,25-33,35,37,41H,17-18,20H2,1-16H3/t25-,26+,27+,28-,29-,30+,31+,32+,33-,35+,37-,40+/m1/s1
InChIKeyKBEZILICQHKJTD-VNPGPLCRSA-N
MW703.17 g/mol
LogP9.65
Rot. Bonds8

About methyl (1S,2R,4R,7R,8R,9S,10S,11R,12R,13S,16R,17S)-10-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-1,5,9,16-tetramethyl-8-tri(propan-2-yl)silyloxy-20-oxapentacyclo[13.4.1.02,13.04,12.07,11]icosa-5,14-diene-14-carboxylate

methyl (1S,2R,4R,7R,8R,9S,10S,11R,12R,13S,16R,17S)-10-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-1,5,9,16-tetramethyl-8-tri(propan-2-yl)silyloxy-20-oxapentacyclo[13.4.1.02,13.04,12.07,11]icosa-5,14-diene-14-carboxylate (PubChem CID 42597492) has the molecular formula C40H70O6Si2 and a molecular weight of 703.17 g/mol. Its IUPAC name is methyl (1S,2R,4R,7R,8R,9S,10S,11R,12R,13S,16R,17S)-10-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-1,5,9,16-tetramethyl-8-tri(propan-2-yl)silyloxy-20-oxapentacyclo[13.4.1.02,13.04,12.07,11]icosa-5,14-diene-14-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4R,7R,8R,9S,10S,11R,12R,13S,16R,17S)-10-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-1,5,9,16-tetramethyl-8-tri(propan-2-yl)silyloxy-20-oxapentacyclo[13.4.1.02,13.04,12.07,11]icosa-5,14-diene-14-carboxylate
PubChem CID42597492
Molecular FormulaC40H70O6Si2
Molecular Weight703.17 g/mol
Exact Mass702.47
IUPAC Namemethyl (1S,2R,4R,7R,8R,9S,10S,11R,12R,13S,16R,17S)-10-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-1,5,9,16-tetramethyl-8-tri(propan-2-yl)silyloxy-20-oxapentacyclo[13.4.1.02,13.04,12.07,11]icosa-5,14-diene-14-carboxylate
SMILESCOC(=O)C1=C2O[C@@](C)(CC[C@H](O)[C@H]2C)[C@@H]2C[C@H]3C(C)=C[C@H]4[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]4[C@H]3[C@H]12
InChIInChI=1S/C40H70O6Si2/c1-21(2)48(22(3)4,23(5)6)46-35-26(9)37(45-47(15,16)39(10,11)12)32-28(35)19-24(7)27-20-29-33(31(27)32)34(38(42)43-14)36-25(8)30(41)17-18-40(29,13)44-36/h19,21-23,25-33,35,37,41H,17-18,20H2,1-16H3/t25-,26+,27+,28-,29-,30+,31+,32+,33-,35+,37-,40+/m1/s1
InChIKeyKBEZILICQHKJTD-VNPGPLCRSA-N
XLogP9.65
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.17
LogP ≤ 59.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1S,2R,4R,7R,8R,9S,10S,11R,12R,13S,16R,17S)-10-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-1,5,9,16-tetramethyl-8-tri(propan-2-yl)silyloxy-20-oxapentacyclo[13.4.1.02,13.04,12.07,11]icosa-5,14-diene-14-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4R,7R,8R,9S,10S,11R,12R,13S,16R,17S)-10-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-1,5,9,16-tetramethyl-8-tri(propan-2-yl)silyloxy-20-oxapentacyclo[13.4.1.02,13.04,12.07,11]icosa-5,14-diene-14-carboxylate?
The IUPAC name of methyl (1S,2R,4R,7R,8R,9S,10S,11R,12R,13S,16R,17S)-10-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-1,5,9,16-tetramethyl-8-tri(propan-2-yl)silyloxy-20-oxapentacyclo[13.4.1.02,13.04,12.07,11]icosa-5,14-diene-14-carboxylate (CID 42597492) is methyl (1S,2R,4R,7R,8R,9S,10S,11R,12R,13S,16R,17S)-10-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-1,5,9,16-tetramethyl-8-tri(propan-2-yl)silyloxy-20-oxapentacyclo[13.4.1.02,13.04,12.07,11]icosa-5,14-diene-14-carboxylate.
What is the SMILES notation for methyl (1S,2R,4R,7R,8R,9S,10S,11R,12R,13S,16R,17S)-10-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-1,5,9,16-tetramethyl-8-tri(propan-2-yl)silyloxy-20-oxapentacyclo[13.4.1.02,13.04,12.07,11]icosa-5,14-diene-14-carboxylate?
The canonical SMILES for methyl (1S,2R,4R,7R,8R,9S,10S,11R,12R,13S,16R,17S)-10-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-1,5,9,16-tetramethyl-8-tri(propan-2-yl)silyloxy-20-oxapentacyclo[13.4.1.02,13.04,12.07,11]icosa-5,14-diene-14-carboxylate is COC(=O)C1=C2O[C@@](C)(CC[C@H](O)[C@H]2C)[C@@H]2C[C@H]3C(C)=C[C@H]4[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]4[C@H]3[C@H]12.
What is the InChIKey of methyl (1S,2R,4R,7R,8R,9S,10S,11R,12R,13S,16R,17S)-10-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-1,5,9,16-tetramethyl-8-tri(propan-2-yl)silyloxy-20-oxapentacyclo[13.4.1.02,13.04,12.07,11]icosa-5,14-diene-14-carboxylate?
The InChIKey is KBEZILICQHKJTD-VNPGPLCRSA-N. The full InChI is InChI=1S/C40H70O6Si2/c1-21(2)48(22(3)4,23(5)6)46-35-26(9)37(45-47(15,16)39(10,11)12)32-28(35)19-24(7)27-20-29-33(31(27)32)34(38(42)43-14)36-25(8)30(41)17-18-40(29,13)44-36/h19,21-23,25-33,35,37,41H,17-18,20H2,1-16H3/t25-,26+,27+,28-,29-,30+,31+,32+,33-,35+,37-,40+/m1/s1.
What are the key properties of methyl (1S,2R,4R,7R,8R,9S,10S,11R,12R,13S,16R,17S)-10-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-1,5,9,16-tetramethyl-8-tri(propan-2-yl)silyloxy-20-oxapentacyclo[13.4.1.02,13.04,12.07,11]icosa-5,14-diene-14-carboxylate?
methyl (1S,2R,4R,7R,8R,9S,10S,11R,12R,13S,16R,17S)-10-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-1,5,9,16-tetramethyl-8-tri(propan-2-yl)silyloxy-20-oxapentacyclo[13.4.1.02,13.04,12.07,11]icosa-5,14-diene-14-carboxylate has a molecular weight of 703.17 g/mol, XLogP of 9.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4R,7R,8R,9S,10S,11R,12R,13S,16R,17S)-10-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-1,5,9,16-tetramethyl-8-tri(propan-2-yl)silyloxy-20-oxapentacyclo[13.4.1.02,13.04,12.07,11]icosa-5,14-diene-14-carboxylate is sourced from PubChem (CID 42597492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).