(4S,5R,6S,8S,9S,12R,13S)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(3,4-dimethoxyphenyl)methoxymethoxy]-8-methoxy-13-[(2R,3R)-5-methoxy-3-methyloxolan-2-yl]-5,9-dimethyltetradec-1-en-4-ol

C39H70O9Si — CID 132918569

IUPAC(4S,5R,6S,8S,9S,12R,13S)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(3,4-dimethoxyphenyl)methoxymethoxy]-8-methoxy-13-[(2R,3R)-5-methoxy-3-methyloxolan-2-yl]-5,9-dimethyltetradec-1-en-4-ol
SMILESC=CC[C@H](O)[C@@H](C)[C@H](C[C@H](OC)[C@@H](C)CC[C@@H](OCOCc1ccc(OC)c(OC)c1)[C@H](C)[C@@H]1OC(OC)C[C@H]1C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H70O9Si/c1-15-16-31(40)28(4)35(48-49(13,14)39(6,7)8)23-34(42-10)26(2)17-19-32(29(5)38-27(3)21-37(44-12)47-38)46-25-45-24-30-18-20-33(41-9)36(22-30)43-11/h15,18,20,22,26-29,31-32,34-35,37-38,40H,1,16-17,19,21,23-25H2,2-14H3/t26-,27+,28+,29-,31-,32+,34-,35-,37?,38+/m0/s1
InChIKeyMBEGVCWLINPBQH-QSILFIRSSA-N
MW711.07 g/mol
LogP8.38
Rot. Bonds23

About (4S,5R,6S,8S,9S,12R,13S)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(3,4-dimethoxyphenyl)methoxymethoxy]-8-methoxy-13-[(2R,3R)-5-methoxy-3-methyloxolan-2-yl]-5,9-dimethyltetradec-1-en-4-ol

(4S,5R,6S,8S,9S,12R,13S)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(3,4-dimethoxyphenyl)methoxymethoxy]-8-methoxy-13-[(2R,3R)-5-methoxy-3-methyloxolan-2-yl]-5,9-dimethyltetradec-1-en-4-ol (PubChem CID 132918569) has the molecular formula C39H70O9Si and a molecular weight of 711.07 g/mol. Its IUPAC name is (4S,5R,6S,8S,9S,12R,13S)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(3,4-dimethoxyphenyl)methoxymethoxy]-8-methoxy-13-[(2R,3R)-5-methoxy-3-methyloxolan-2-yl]-5,9-dimethyltetradec-1-en-4-ol.

Molecular Properties

Compound Name(4S,5R,6S,8S,9S,12R,13S)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(3,4-dimethoxyphenyl)methoxymethoxy]-8-methoxy-13-[(2R,3R)-5-methoxy-3-methyloxolan-2-yl]-5,9-dimethyltetradec-1-en-4-ol
PubChem CID132918569
Molecular FormulaC39H70O9Si
Molecular Weight711.07 g/mol
Exact Mass710.48
IUPAC Name(4S,5R,6S,8S,9S,12R,13S)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(3,4-dimethoxyphenyl)methoxymethoxy]-8-methoxy-13-[(2R,3R)-5-methoxy-3-methyloxolan-2-yl]-5,9-dimethyltetradec-1-en-4-ol
SMILESC=CC[C@H](O)[C@@H](C)[C@H](C[C@H](OC)[C@@H](C)CC[C@@H](OCOCc1ccc(OC)c(OC)c1)[C@H](C)[C@@H]1OC(OC)C[C@H]1C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H70O9Si/c1-15-16-31(40)28(4)35(48-49(13,14)39(6,7)8)23-34(42-10)26(2)17-19-32(29(5)38-27(3)21-37(44-12)47-38)46-25-45-24-30-18-20-33(41-9)36(22-30)43-11/h15,18,20,22,26-29,31-32,34-35,37-38,40H,1,16-17,19,21,23-25H2,2-14H3/t26-,27+,28+,29-,31-,32+,34-,35-,37?,38+/m0/s1
InChIKeyMBEGVCWLINPBQH-QSILFIRSSA-N
XLogP8.38
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.07
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4S,5R,6S,8S,9S,12R,13S)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(3,4-dimethoxyphenyl)methoxymethoxy]-8-methoxy-13-[(2R,3R)-5-methoxy-3-methyloxolan-2-yl]-5,9-dimethyltetradec-1-en-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S,8S,9S,12R,13S)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(3,4-dimethoxyphenyl)methoxymethoxy]-8-methoxy-13-[(2R,3R)-5-methoxy-3-methyloxolan-2-yl]-5,9-dimethyltetradec-1-en-4-ol?
The IUPAC name of (4S,5R,6S,8S,9S,12R,13S)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(3,4-dimethoxyphenyl)methoxymethoxy]-8-methoxy-13-[(2R,3R)-5-methoxy-3-methyloxolan-2-yl]-5,9-dimethyltetradec-1-en-4-ol (CID 132918569) is (4S,5R,6S,8S,9S,12R,13S)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(3,4-dimethoxyphenyl)methoxymethoxy]-8-methoxy-13-[(2R,3R)-5-methoxy-3-methyloxolan-2-yl]-5,9-dimethyltetradec-1-en-4-ol.
What is the SMILES notation for (4S,5R,6S,8S,9S,12R,13S)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(3,4-dimethoxyphenyl)methoxymethoxy]-8-methoxy-13-[(2R,3R)-5-methoxy-3-methyloxolan-2-yl]-5,9-dimethyltetradec-1-en-4-ol?
The canonical SMILES for (4S,5R,6S,8S,9S,12R,13S)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(3,4-dimethoxyphenyl)methoxymethoxy]-8-methoxy-13-[(2R,3R)-5-methoxy-3-methyloxolan-2-yl]-5,9-dimethyltetradec-1-en-4-ol is C=CC[C@H](O)[C@@H](C)[C@H](C[C@H](OC)[C@@H](C)CC[C@@H](OCOCc1ccc(OC)c(OC)c1)[C@H](C)[C@@H]1OC(OC)C[C@H]1C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,5R,6S,8S,9S,12R,13S)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(3,4-dimethoxyphenyl)methoxymethoxy]-8-methoxy-13-[(2R,3R)-5-methoxy-3-methyloxolan-2-yl]-5,9-dimethyltetradec-1-en-4-ol?
The InChIKey is MBEGVCWLINPBQH-QSILFIRSSA-N. The full InChI is InChI=1S/C39H70O9Si/c1-15-16-31(40)28(4)35(48-49(13,14)39(6,7)8)23-34(42-10)26(2)17-19-32(29(5)38-27(3)21-37(44-12)47-38)46-25-45-24-30-18-20-33(41-9)36(22-30)43-11/h15,18,20,22,26-29,31-32,34-35,37-38,40H,1,16-17,19,21,23-25H2,2-14H3/t26-,27+,28+,29-,31-,32+,34-,35-,37?,38+/m0/s1.
What are the key properties of (4S,5R,6S,8S,9S,12R,13S)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(3,4-dimethoxyphenyl)methoxymethoxy]-8-methoxy-13-[(2R,3R)-5-methoxy-3-methyloxolan-2-yl]-5,9-dimethyltetradec-1-en-4-ol?
(4S,5R,6S,8S,9S,12R,13S)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(3,4-dimethoxyphenyl)methoxymethoxy]-8-methoxy-13-[(2R,3R)-5-methoxy-3-methyloxolan-2-yl]-5,9-dimethyltetradec-1-en-4-ol has a molecular weight of 711.07 g/mol, XLogP of 8.38, 23 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S,8S,9S,12R,13S)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(3,4-dimethoxyphenyl)methoxymethoxy]-8-methoxy-13-[(2R,3R)-5-methoxy-3-methyloxolan-2-yl]-5,9-dimethyltetradec-1-en-4-ol is sourced from PubChem (CID 132918569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).