(1R,3S,5R,6S,9S,11S,13S,16R)-3-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-5,11-dimethoxy-6-(methoxymethoxy)-14,14,18,18-tetramethyl-9-[(Z,4R)-4-(phenylmethoxymethyl)hex-2-en-2-yl]-8,17,19-trioxabicyclo[14.3.0]nonadecane-7,15-dione

C44H74O12Si — CID 24808862

IUPAC(1R,3S,5R,6S,9S,11S,13S,16R)-3-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-5,11-dimethoxy-6-(methoxymethoxy)-14,14,18,18-tetramethyl-9-[(Z,4R)-4-(phenylmethoxymethyl)hex-2-en-2-yl]-8,17,19-trioxabicyclo[14.3.0]nonadecane-7,15-dione
SMILESCC[C@H](/C=C(/C)[C@@H]1C[C@@H](OC)C[C@H](O)C(C)(C)C(=O)[C@@H]2OC(C)(C)O[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](OC)[C@H](OCOC)C(=O)O1)COCc1ccccc1
InChIInChI=1S/C44H74O12Si/c1-15-30(26-51-27-31-19-17-16-18-20-31)21-29(2)34-22-32(49-11)25-37(45)43(6,7)40(46)38-36(54-44(8,9)55-38)24-33(56-57(13,14)42(3,4)5)23-35(50-12)39(41(47)53-34)52-28-48-10/h16-21,30,32-39,45H,15,22-28H2,1-14H3/b29-21-/t30-,32-,33+,34+,35-,36-,37+,38-,39+/m1/s1
InChIKeyQHDOYBNYSTWWQI-GHQIQVAISA-N
MW823.15 g/mol
LogP7.55
Rot. Bonds14

About (1R,3S,5R,6S,9S,11S,13S,16R)-3-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-5,11-dimethoxy-6-(methoxymethoxy)-14,14,18,18-tetramethyl-9-[(Z,4R)-4-(phenylmethoxymethyl)hex-2-en-2-yl]-8,17,19-trioxabicyclo[14.3.0]nonadecane-7,15-dione

(1R,3S,5R,6S,9S,11S,13S,16R)-3-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-5,11-dimethoxy-6-(methoxymethoxy)-14,14,18,18-tetramethyl-9-[(Z,4R)-4-(phenylmethoxymethyl)hex-2-en-2-yl]-8,17,19-trioxabicyclo[14.3.0]nonadecane-7,15-dione (PubChem CID 24808862) has the molecular formula C44H74O12Si and a molecular weight of 823.15 g/mol. Its IUPAC name is (1R,3S,5R,6S,9S,11S,13S,16R)-3-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-5,11-dimethoxy-6-(methoxymethoxy)-14,14,18,18-tetramethyl-9-[(Z,4R)-4-(phenylmethoxymethyl)hex-2-en-2-yl]-8,17,19-trioxabicyclo[14.3.0]nonadecane-7,15-dione.

Molecular Properties

Compound Name(1R,3S,5R,6S,9S,11S,13S,16R)-3-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-5,11-dimethoxy-6-(methoxymethoxy)-14,14,18,18-tetramethyl-9-[(Z,4R)-4-(phenylmethoxymethyl)hex-2-en-2-yl]-8,17,19-trioxabicyclo[14.3.0]nonadecane-7,15-dione
PubChem CID24808862
Molecular FormulaC44H74O12Si
Molecular Weight823.15 g/mol
Exact Mass822.49
IUPAC Name(1R,3S,5R,6S,9S,11S,13S,16R)-3-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-5,11-dimethoxy-6-(methoxymethoxy)-14,14,18,18-tetramethyl-9-[(Z,4R)-4-(phenylmethoxymethyl)hex-2-en-2-yl]-8,17,19-trioxabicyclo[14.3.0]nonadecane-7,15-dione
SMILESCC[C@H](/C=C(/C)[C@@H]1C[C@@H](OC)C[C@H](O)C(C)(C)C(=O)[C@@H]2OC(C)(C)O[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](OC)[C@H](OCOC)C(=O)O1)COCc1ccccc1
InChIInChI=1S/C44H74O12Si/c1-15-30(26-51-27-31-19-17-16-18-20-31)21-29(2)34-22-32(49-11)25-37(45)43(6,7)40(46)38-36(54-44(8,9)55-38)24-33(56-57(13,14)42(3,4)5)23-35(50-12)39(41(47)53-34)52-28-48-10/h16-21,30,32-39,45H,15,22-28H2,1-14H3/b29-21-/t30-,32-,33+,34+,35-,36-,37+,38-,39+/m1/s1
InChIKeyQHDOYBNYSTWWQI-GHQIQVAISA-N
XLogP7.55
TPSA137.44 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.15
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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 (1R,3S,5R,6S,9S,11S,13S,16R)-3-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-5,11-dimethoxy-6-(methoxymethoxy)-14,14,18,18-tetramethyl-9-[(Z,4R)-4-(phenylmethoxymethyl)hex-2-en-2-yl]-8,17,19-trioxabicyclo[14.3.0]nonadecane-7,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,6S,9S,11S,13S,16R)-3-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-5,11-dimethoxy-6-(methoxymethoxy)-14,14,18,18-tetramethyl-9-[(Z,4R)-4-(phenylmethoxymethyl)hex-2-en-2-yl]-8,17,19-trioxabicyclo[14.3.0]nonadecane-7,15-dione?
The IUPAC name of (1R,3S,5R,6S,9S,11S,13S,16R)-3-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-5,11-dimethoxy-6-(methoxymethoxy)-14,14,18,18-tetramethyl-9-[(Z,4R)-4-(phenylmethoxymethyl)hex-2-en-2-yl]-8,17,19-trioxabicyclo[14.3.0]nonadecane-7,15-dione (CID 24808862) is (1R,3S,5R,6S,9S,11S,13S,16R)-3-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-5,11-dimethoxy-6-(methoxymethoxy)-14,14,18,18-tetramethyl-9-[(Z,4R)-4-(phenylmethoxymethyl)hex-2-en-2-yl]-8,17,19-trioxabicyclo[14.3.0]nonadecane-7,15-dione.
What is the SMILES notation for (1R,3S,5R,6S,9S,11S,13S,16R)-3-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-5,11-dimethoxy-6-(methoxymethoxy)-14,14,18,18-tetramethyl-9-[(Z,4R)-4-(phenylmethoxymethyl)hex-2-en-2-yl]-8,17,19-trioxabicyclo[14.3.0]nonadecane-7,15-dione?
The canonical SMILES for (1R,3S,5R,6S,9S,11S,13S,16R)-3-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-5,11-dimethoxy-6-(methoxymethoxy)-14,14,18,18-tetramethyl-9-[(Z,4R)-4-(phenylmethoxymethyl)hex-2-en-2-yl]-8,17,19-trioxabicyclo[14.3.0]nonadecane-7,15-dione is CC[C@H](/C=C(/C)[C@@H]1C[C@@H](OC)C[C@H](O)C(C)(C)C(=O)[C@@H]2OC(C)(C)O[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](OC)[C@H](OCOC)C(=O)O1)COCc1ccccc1.
What is the InChIKey of (1R,3S,5R,6S,9S,11S,13S,16R)-3-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-5,11-dimethoxy-6-(methoxymethoxy)-14,14,18,18-tetramethyl-9-[(Z,4R)-4-(phenylmethoxymethyl)hex-2-en-2-yl]-8,17,19-trioxabicyclo[14.3.0]nonadecane-7,15-dione?
The InChIKey is QHDOYBNYSTWWQI-GHQIQVAISA-N. The full InChI is InChI=1S/C44H74O12Si/c1-15-30(26-51-27-31-19-17-16-18-20-31)21-29(2)34-22-32(49-11)25-37(45)43(6,7)40(46)38-36(54-44(8,9)55-38)24-33(56-57(13,14)42(3,4)5)23-35(50-12)39(41(47)53-34)52-28-48-10/h16-21,30,32-39,45H,15,22-28H2,1-14H3/b29-21-/t30-,32-,33+,34+,35-,36-,37+,38-,39+/m1/s1.
What are the key properties of (1R,3S,5R,6S,9S,11S,13S,16R)-3-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-5,11-dimethoxy-6-(methoxymethoxy)-14,14,18,18-tetramethyl-9-[(Z,4R)-4-(phenylmethoxymethyl)hex-2-en-2-yl]-8,17,19-trioxabicyclo[14.3.0]nonadecane-7,15-dione?
(1R,3S,5R,6S,9S,11S,13S,16R)-3-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-5,11-dimethoxy-6-(methoxymethoxy)-14,14,18,18-tetramethyl-9-[(Z,4R)-4-(phenylmethoxymethyl)hex-2-en-2-yl]-8,17,19-trioxabicyclo[14.3.0]nonadecane-7,15-dione has a molecular weight of 823.15 g/mol, XLogP of 7.55, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,6S,9S,11S,13S,16R)-3-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-5,11-dimethoxy-6-(methoxymethoxy)-14,14,18,18-tetramethyl-9-[(Z,4R)-4-(phenylmethoxymethyl)hex-2-en-2-yl]-8,17,19-trioxabicyclo[14.3.0]nonadecane-7,15-dione is sourced from PubChem (CID 24808862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).