(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-7-ethenyl-12-methyl-15-tri(propan-2-yl)silyloxy-17-[3-tri(propan-2-yl)silyloxypropyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol

C40H76O7Si2 — CID 11050854

IUPAC(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-7-ethenyl-12-methyl-15-tri(propan-2-yl)silyloxy-17-[3-tri(propan-2-yl)silyloxypropyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol
SMILESC=C[C@H]1O[C@H]2CC[C@@]3(C)O[C@H]4[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](CCCO[Si](C(C)C)(C(C)C)C(C)C)O[C@@H]4C[C@@H]3O[C@@H]2CC[C@@H]1O
InChIInChI=1S/C40H76O7Si2/c1-15-33-32(41)18-19-34-35(44-33)20-21-40(14)38(45-34)24-36-39(46-40)37(47-49(28(8)9,29(10)11)30(12)13)23-31(43-36)17-16-22-42-48(25(2)3,26(4)5)27(6)7/h15,25-39,41H,1,16-24H2,2-14H3/t31-,32+,33-,34-,35+,36-,37+,38+,39-,40-/m1/s1
InChIKeySBUXPSPMYCRBAJ-QLLOMCSJSA-N
MW725.21 g/mol
LogP9.87
Rot. Bonds14

About (1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-7-ethenyl-12-methyl-15-tri(propan-2-yl)silyloxy-17-[3-tri(propan-2-yl)silyloxypropyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol

(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-7-ethenyl-12-methyl-15-tri(propan-2-yl)silyloxy-17-[3-tri(propan-2-yl)silyloxypropyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol (PubChem CID 11050854) has the molecular formula C40H76O7Si2 and a molecular weight of 725.21 g/mol. Its IUPAC name is (1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-7-ethenyl-12-methyl-15-tri(propan-2-yl)silyloxy-17-[3-tri(propan-2-yl)silyloxypropyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol.

Molecular Properties

Compound Name(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-7-ethenyl-12-methyl-15-tri(propan-2-yl)silyloxy-17-[3-tri(propan-2-yl)silyloxypropyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol
PubChem CID11050854
Molecular FormulaC40H76O7Si2
Molecular Weight725.21 g/mol
Exact Mass724.51
IUPAC Name(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-7-ethenyl-12-methyl-15-tri(propan-2-yl)silyloxy-17-[3-tri(propan-2-yl)silyloxypropyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol
SMILESC=C[C@H]1O[C@H]2CC[C@@]3(C)O[C@H]4[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](CCCO[Si](C(C)C)(C(C)C)C(C)C)O[C@@H]4C[C@@H]3O[C@@H]2CC[C@@H]1O
InChIInChI=1S/C40H76O7Si2/c1-15-33-32(41)18-19-34-35(44-33)20-21-40(14)38(45-34)24-36-39(46-40)37(47-49(28(8)9,29(10)11)30(12)13)23-31(43-36)17-16-22-42-48(25(2)3,26(4)5)27(6)7/h15,25-39,41H,1,16-24H2,2-14H3/t31-,32+,33-,34-,35+,36-,37+,38+,39-,40-/m1/s1
InChIKeySBUXPSPMYCRBAJ-QLLOMCSJSA-N
XLogP9.87
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.21
LogP ≤ 59.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-7-ethenyl-12-methyl-15-tri(propan-2-yl)silyloxy-17-[3-tri(propan-2-yl)silyloxypropyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol 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 (1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-7-ethenyl-12-methyl-15-tri(propan-2-yl)silyloxy-17-[3-tri(propan-2-yl)silyloxypropyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol?
The IUPAC name of (1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-7-ethenyl-12-methyl-15-tri(propan-2-yl)silyloxy-17-[3-tri(propan-2-yl)silyloxypropyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol (CID 11050854) is (1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-7-ethenyl-12-methyl-15-tri(propan-2-yl)silyloxy-17-[3-tri(propan-2-yl)silyloxypropyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol.
What is the SMILES notation for (1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-7-ethenyl-12-methyl-15-tri(propan-2-yl)silyloxy-17-[3-tri(propan-2-yl)silyloxypropyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol?
The canonical SMILES for (1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-7-ethenyl-12-methyl-15-tri(propan-2-yl)silyloxy-17-[3-tri(propan-2-yl)silyloxypropyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol is C=C[C@H]1O[C@H]2CC[C@@]3(C)O[C@H]4[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](CCCO[Si](C(C)C)(C(C)C)C(C)C)O[C@@H]4C[C@@H]3O[C@@H]2CC[C@@H]1O.
What is the InChIKey of (1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-7-ethenyl-12-methyl-15-tri(propan-2-yl)silyloxy-17-[3-tri(propan-2-yl)silyloxypropyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol?
The InChIKey is SBUXPSPMYCRBAJ-QLLOMCSJSA-N. The full InChI is InChI=1S/C40H76O7Si2/c1-15-33-32(41)18-19-34-35(44-33)20-21-40(14)38(45-34)24-36-39(46-40)37(47-49(28(8)9,29(10)11)30(12)13)23-31(43-36)17-16-22-42-48(25(2)3,26(4)5)27(6)7/h15,25-39,41H,1,16-24H2,2-14H3/t31-,32+,33-,34-,35+,36-,37+,38+,39-,40-/m1/s1.
What are the key properties of (1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-7-ethenyl-12-methyl-15-tri(propan-2-yl)silyloxy-17-[3-tri(propan-2-yl)silyloxypropyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol?
(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-7-ethenyl-12-methyl-15-tri(propan-2-yl)silyloxy-17-[3-tri(propan-2-yl)silyloxypropyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol has a molecular weight of 725.21 g/mol, XLogP of 9.87, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-7-ethenyl-12-methyl-15-tri(propan-2-yl)silyloxy-17-[3-tri(propan-2-yl)silyloxypropyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol is sourced from PubChem (CID 11050854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).