(1S,3R,6R,7R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6,12-dimethyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol

C54H72O8Si — CID 10795740

IUPAC(1S,3R,6R,7R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6,12-dimethyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol
SMILESCC(C)(C)[Si](OCCC[C@H]1O[C@H]2CC[C@@]3(C)O[C@H]4[C@@H](OCc5ccccc5)C[C@@H](CCCOCc5ccccc5)O[C@@H]4C[C@@H]3O[C@@H]2CC[C@@]1(C)O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C54H72O8Si/c1-52(2,3)63(43-25-14-8-15-26-43,44-27-16-9-17-28-44)58-35-19-29-49-53(4,55)32-30-45-46(60-49)31-33-54(5)50(61-45)37-48-51(62-54)47(57-39-41-22-12-7-13-23-41)36-42(59-48)24-18-34-56-38-40-20-10-6-11-21-40/h6-17,20-23,25-28,42,45-51,55H,18-19,24,29-39H2,1-5H3/t42-,45-,46+,47+,48-,49-,50+,51+,53-,54-/m1/s1
InChIKeyKMHASLMFVRBMKV-KZESBVMUSA-N
MW877.25 g/mol
LogP9.48
Rot. Bonds16

About (1S,3R,6R,7R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6,12-dimethyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol

(1S,3R,6R,7R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6,12-dimethyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol (PubChem CID 10795740) has the molecular formula C54H72O8Si and a molecular weight of 877.25 g/mol. Its IUPAC name is (1S,3R,6R,7R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6,12-dimethyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol.

Molecular Properties

Compound Name(1S,3R,6R,7R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6,12-dimethyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol
PubChem CID10795740
Molecular FormulaC54H72O8Si
Molecular Weight877.25 g/mol
Exact Mass876.50
IUPAC Name(1S,3R,6R,7R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6,12-dimethyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol
SMILESCC(C)(C)[Si](OCCC[C@H]1O[C@H]2CC[C@@]3(C)O[C@H]4[C@@H](OCc5ccccc5)C[C@@H](CCCOCc5ccccc5)O[C@@H]4C[C@@H]3O[C@@H]2CC[C@@]1(C)O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C54H72O8Si/c1-52(2,3)63(43-25-14-8-15-26-43,44-27-16-9-17-28-44)58-35-19-29-49-53(4,55)32-30-45-46(60-49)31-33-54(5)50(61-45)37-48-51(62-54)47(57-39-41-22-12-7-13-23-41)36-42(59-48)24-18-34-56-38-40-20-10-6-11-21-40/h6-17,20-23,25-28,42,45-51,55H,18-19,24,29-39H2,1-5H3/t42-,45-,46+,47+,48-,49-,50+,51+,53-,54-/m1/s1
InChIKeyKMHASLMFVRBMKV-KZESBVMUSA-N
XLogP9.48
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.25
LogP ≤ 59.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,3R,6R,7R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6,12-dimethyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-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,6R,7R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6,12-dimethyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol?
The IUPAC name of (1S,3R,6R,7R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6,12-dimethyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol (CID 10795740) is (1S,3R,6R,7R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6,12-dimethyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol.
What is the SMILES notation for (1S,3R,6R,7R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6,12-dimethyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol?
The canonical SMILES for (1S,3R,6R,7R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6,12-dimethyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol is CC(C)(C)[Si](OCCC[C@H]1O[C@H]2CC[C@@]3(C)O[C@H]4[C@@H](OCc5ccccc5)C[C@@H](CCCOCc5ccccc5)O[C@@H]4C[C@@H]3O[C@@H]2CC[C@@]1(C)O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1S,3R,6R,7R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6,12-dimethyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol?
The InChIKey is KMHASLMFVRBMKV-KZESBVMUSA-N. The full InChI is InChI=1S/C54H72O8Si/c1-52(2,3)63(43-25-14-8-15-26-43,44-27-16-9-17-28-44)58-35-19-29-49-53(4,55)32-30-45-46(60-49)31-33-54(5)50(61-45)37-48-51(62-54)47(57-39-41-22-12-7-13-23-41)36-42(59-48)24-18-34-56-38-40-20-10-6-11-21-40/h6-17,20-23,25-28,42,45-51,55H,18-19,24,29-39H2,1-5H3/t42-,45-,46+,47+,48-,49-,50+,51+,53-,54-/m1/s1.
What are the key properties of (1S,3R,6R,7R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6,12-dimethyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol?
(1S,3R,6R,7R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6,12-dimethyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol has a molecular weight of 877.25 g/mol, XLogP of 9.48, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6R,7R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6,12-dimethyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol is sourced from PubChem (CID 10795740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).