(3R,4S,5S,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-4,13-dihydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione

C36H66O8Si — CID 59078323

IUPAC(3R,4S,5S,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-4,13-dihydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)C(=O)/C(C)=C/[C@@]1(O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H66O8Si/c1-16-28-36(40,20-41-45(14,15)34(9,10)11)19-23(4)29(37)22(3)18-35(12,13)31(26(7)30(38)27(8)32(39)43-28)44-33-25(6)21(2)17-24(5)42-33/h19,21-22,24-28,30-31,33,38,40H,16-18,20H2,1-15H3/b23-19+/t21-,22+,24+,25+,26-,27+,28+,30-,31+,33-,36+/m0/s1
InChIKeyBPMDNAQVLQNQQJ-POWXZWJZSA-N
MW655.00 g/mol
LogP7.07
Rot. Bonds6

About (3R,4S,5S,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-4,13-dihydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione

(3R,4S,5S,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-4,13-dihydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione (PubChem CID 59078323) has the molecular formula C36H66O8Si and a molecular weight of 655.00 g/mol. Its IUPAC name is (3R,4S,5S,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-4,13-dihydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione.

Molecular Properties

Compound Name(3R,4S,5S,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-4,13-dihydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione
PubChem CID59078323
Molecular FormulaC36H66O8Si
Molecular Weight655.00 g/mol
Exact Mass654.45
IUPAC Name(3R,4S,5S,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-4,13-dihydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)C(=O)/C(C)=C/[C@@]1(O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H66O8Si/c1-16-28-36(40,20-41-45(14,15)34(9,10)11)19-23(4)29(37)22(3)18-35(12,13)31(26(7)30(38)27(8)32(39)43-28)44-33-25(6)21(2)17-24(5)42-33/h19,21-22,24-28,30-31,33,38,40H,16-18,20H2,1-15H3/b23-19+/t21-,22+,24+,25+,26-,27+,28+,30-,31+,33-,36+/m0/s1
InChIKeyBPMDNAQVLQNQQJ-POWXZWJZSA-N
XLogP7.07
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.00
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R,4S,5S,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-4,13-dihydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-4,13-dihydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione?
The IUPAC name of (3R,4S,5S,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-4,13-dihydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione (CID 59078323) is (3R,4S,5S,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-4,13-dihydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione.
What is the SMILES notation for (3R,4S,5S,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-4,13-dihydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione?
The canonical SMILES for (3R,4S,5S,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-4,13-dihydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)C(=O)/C(C)=C/[C@@]1(O)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,4S,5S,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-4,13-dihydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione?
The InChIKey is BPMDNAQVLQNQQJ-POWXZWJZSA-N. The full InChI is InChI=1S/C36H66O8Si/c1-16-28-36(40,20-41-45(14,15)34(9,10)11)19-23(4)29(37)22(3)18-35(12,13)31(26(7)30(38)27(8)32(39)43-28)44-33-25(6)21(2)17-24(5)42-33/h19,21-22,24-28,30-31,33,38,40H,16-18,20H2,1-15H3/b23-19+/t21-,22+,24+,25+,26-,27+,28+,30-,31+,33-,36+/m0/s1.
What are the key properties of (3R,4S,5S,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-4,13-dihydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione?
(3R,4S,5S,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-4,13-dihydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione has a molecular weight of 655.00 g/mol, XLogP of 7.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-4,13-dihydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione is sourced from PubChem (CID 59078323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).