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

C72H130O16Si2 — CID 162117769

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

(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,5R,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione (PubChem CID 162117769) has the molecular formula C72H130O16Si2 and a molecular weight of 1307.99 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;(3R,5R,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione.

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;(3R,5R,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione
• PubChem CID: 162117769
• Molecular Formula: C72H130O16Si2
• Molecular Weight: 1307.99 g/mol
• Exact Mass: 1306.89
• 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;(3R,5R,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=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.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
• InChI: InChI=1S/C36H66O8Si.C36H64O8Si/c2*1-16-28-36(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;19,21-22,24-28,31,33,40H,16-18,20H2,1-15H3/b2*23-19+/t21-,22+,24+,25+,26-,27+,28+,30-,31+,33-,36+;21-,22+,24+,25+,26-,27+,28+,31+,33-,36+/m00/s1
• InChIKey: ZGZPMRQIAWSVQI-MHMMAVIISA-N
• XLogP: 14.34
• TPSA: 219.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1307.99
LogP ≤ 5	14.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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

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;(3R,5R,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione (CID 162117769) 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;(3R,5R,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione.

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

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;(3R,5R,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione is CC[C@H]1OC(=O)[C@H](C)C(=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.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;(3R,5R,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione?

The InChIKey is ZGZPMRQIAWSVQI-MHMMAVIISA-N. The full InChI is InChI=1S/C36H66O8Si.C36H64O8Si/c2*1-16-28-36(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;19,21-22,24-28,31,33,40H,16-18,20H2,1-15H3/b2*23-19+/t21-,22+,24+,25+,26-,27+,28+,30-,31+,33-,36+;21-,22+,24+,25+,26-,27+,28+,31+,33-,36+/m00/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,5R,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione?

(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,5R,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione has a molecular weight of 1307.99 g/mol, XLogP of 14.34, 12 rotatable bonds, 3 hydrogen bond donors, and 16 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;(3R,5R,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione is sourced from PubChem (CID 162117769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).