(1R,3S,4R,7R,9R,11R,13S,14S,15S)-7-[(Z,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-4,11,13-trihydroxy-3,9,15-trimethoxy-12,12-dimethyl-14-triethylsilyloxy-6,17-dioxabicyclo[11.3.1]heptadecan-5-one

C39H76O11Si2 — CID 134918781

IUPAC(1R,3S,4R,7R,9R,11R,13S,14S,15S)-7-[(Z,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-4,11,13-trihydroxy-3,9,15-trimethoxy-12,12-dimethyl-14-triethylsilyloxy-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
SMILESCC[C@@H](/C=C(/C)[C@H]1C[C@H](OC)C[C@@H](O)C(C)(C)[C@]2(O)O[C@H](C[C@H](OC)[C@@H](O)C(=O)O1)C[C@H](OC)[C@@H]2O[Si](CC)(CC)CC)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H76O11Si2/c1-16-27(25-47-51(14,15)37(6,7)8)20-26(5)30-21-28(44-11)24-33(40)38(9,10)39(43)35(50-52(17-2,18-3)19-4)32(46-13)23-29(49-39)22-31(45-12)34(41)36(42)48-30/h20,27-35,40-41,43H,16-19,21-25H2,1-15H3/b26-20-/t27-,28-,29+,30+,31-,32-,33+,34+,35-,39+/m0/s1
InChIKeyDDZTXBDIXNZGQS-RKQMEPHMSA-N
MW777.20 g/mol
LogP6.74
Rot. Bonds14

About (1R,3S,4R,7R,9R,11R,13S,14S,15S)-7-[(Z,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-4,11,13-trihydroxy-3,9,15-trimethoxy-12,12-dimethyl-14-triethylsilyloxy-6,17-dioxabicyclo[11.3.1]heptadecan-5-one

(1R,3S,4R,7R,9R,11R,13S,14S,15S)-7-[(Z,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-4,11,13-trihydroxy-3,9,15-trimethoxy-12,12-dimethyl-14-triethylsilyloxy-6,17-dioxabicyclo[11.3.1]heptadecan-5-one (PubChem CID 134918781) has the molecular formula C39H76O11Si2 and a molecular weight of 777.20 g/mol. Its IUPAC name is (1R,3S,4R,7R,9R,11R,13S,14S,15S)-7-[(Z,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-4,11,13-trihydroxy-3,9,15-trimethoxy-12,12-dimethyl-14-triethylsilyloxy-6,17-dioxabicyclo[11.3.1]heptadecan-5-one.

Molecular Properties

Compound Name(1R,3S,4R,7R,9R,11R,13S,14S,15S)-7-[(Z,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-4,11,13-trihydroxy-3,9,15-trimethoxy-12,12-dimethyl-14-triethylsilyloxy-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
PubChem CID134918781
Molecular FormulaC39H76O11Si2
Molecular Weight777.20 g/mol
Exact Mass776.49
IUPAC Name(1R,3S,4R,7R,9R,11R,13S,14S,15S)-7-[(Z,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-4,11,13-trihydroxy-3,9,15-trimethoxy-12,12-dimethyl-14-triethylsilyloxy-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
SMILESCC[C@@H](/C=C(/C)[C@H]1C[C@H](OC)C[C@@H](O)C(C)(C)[C@]2(O)O[C@H](C[C@H](OC)[C@@H](O)C(=O)O1)C[C@H](OC)[C@@H]2O[Si](CC)(CC)CC)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H76O11Si2/c1-16-27(25-47-51(14,15)37(6,7)8)20-26(5)30-21-28(44-11)24-33(40)38(9,10)39(43)35(50-52(17-2,18-3)19-4)32(46-13)23-29(49-39)22-31(45-12)34(41)36(42)48-30/h20,27-35,40-41,43H,16-19,21-25H2,1-15H3/b26-20-/t27-,28-,29+,30+,31-,32-,33+,34+,35-,39+/m0/s1
InChIKeyDDZTXBDIXNZGQS-RKQMEPHMSA-N
XLogP6.74
TPSA142.37 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.20
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1R,3S,4R,7R,9R,11R,13S,14S,15S)-7-[(Z,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-4,11,13-trihydroxy-3,9,15-trimethoxy-12,12-dimethyl-14-triethylsilyloxy-6,17-dioxabicyclo[11.3.1]heptadecan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,3R,4S,7S,9S,11S,13R,14R,15R)-4,11,13,14-tetrahydroxy-7-[(2Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
CID 11353344
Peloruside A
CID 6918506
(1R,3R,4S,7S,9S,11S,12R,13R,14R,15R)-4,11,13,14-tetrahydroxy-7-[(Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-3,9,15-trimethoxy-12-methyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
CID 145974953
(1R,3S,4R,7R,9R,11R,13S,14S,15S)-4,11,13,14-tetrahydroxy-7-[(E,4S)-4-(hydroxymethyl)hex-2-en-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
CID 101019205
ethyl (2S)-2-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]propanoate
CID 10577701
CID 11468364
CID 11468364
methyl (5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(3R)-4-[(2S,4S,6S)-6-[[(2S,4Z,6R)-6-[(E)-3,3-dimethylpent-1-en-4-ynyl]-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-4-hydroxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoyl]oxy-5-hydroxynon-2-ynoate
CID 25146856
methyl (2Z)-2-[(1S,3S,5S,7S,9R,13R,15S,17E,21E,23R)-13-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,15-dihydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20,20-tetramethyl-11-oxo-9-triethylsilyloxy-12,27,28-trioxatricyclo[21.3.1.13,7]octacos-21-en-18-yn-25-ylidene]acetate
CID 25146858
methyl (2Z)-2-[(1S,3S,7R,8E,13E,15S,17R,21R,23S,25S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,25-dihydroxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-5-ylidene]acetate
CID 25146934
(2E)-Dimethyl 2,2'-((1S,3S,7R,11S,12S,15S,17R,21R,23S,E)-17-(((tert-butyldimethylsilyl)oxy)methyl)-11,21-dihydroxy-10,10,26,26-tetramethyl-12-(octanoyloxy)-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-5,13-diylidene)diacetate
CID 57327141
(2E)-Dimethyl 2,2'-((1S,3S,7R,11S,12S,15S,17R,21R,23R,25S,E)-25-((tert-butyldimethylsilyl)oxy)-17-(((tert-butyldimethylsilyl)oxy)methyl)-11,21-dihydroxy-10,10,26,26-tetramethyl-12-(octanoyloxy)-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-5,13-diylidene)diacetate
CID 57327145
(2E)-Dimethyl 2,2'-((3S,7R,11S,12S,15S,17R,21R,23R,25S,E)-25-acetoxy-17-(((tert-butyldimethylsilyl)oxy)methyl)-11,21-dihydroxy-1-methoxy-10,10,26,26-tetramethyl-12-(octanoyloxy)-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-5,13-diylidene)diacetate
CID 57345796

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,7R,9R,11R,13S,14S,15S)-7-[(Z,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-4,11,13-trihydroxy-3,9,15-trimethoxy-12,12-dimethyl-14-triethylsilyloxy-6,17-dioxabicyclo[11.3.1]heptadecan-5-one?
The IUPAC name of (1R,3S,4R,7R,9R,11R,13S,14S,15S)-7-[(Z,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-4,11,13-trihydroxy-3,9,15-trimethoxy-12,12-dimethyl-14-triethylsilyloxy-6,17-dioxabicyclo[11.3.1]heptadecan-5-one (CID 134918781) is (1R,3S,4R,7R,9R,11R,13S,14S,15S)-7-[(Z,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-4,11,13-trihydroxy-3,9,15-trimethoxy-12,12-dimethyl-14-triethylsilyloxy-6,17-dioxabicyclo[11.3.1]heptadecan-5-one.
What is the SMILES notation for (1R,3S,4R,7R,9R,11R,13S,14S,15S)-7-[(Z,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-4,11,13-trihydroxy-3,9,15-trimethoxy-12,12-dimethyl-14-triethylsilyloxy-6,17-dioxabicyclo[11.3.1]heptadecan-5-one?
The canonical SMILES for (1R,3S,4R,7R,9R,11R,13S,14S,15S)-7-[(Z,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-4,11,13-trihydroxy-3,9,15-trimethoxy-12,12-dimethyl-14-triethylsilyloxy-6,17-dioxabicyclo[11.3.1]heptadecan-5-one is CC[C@@H](/C=C(/C)[C@H]1C[C@H](OC)C[C@@H](O)C(C)(C)[C@]2(O)O[C@H](C[C@H](OC)[C@@H](O)C(=O)O1)C[C@H](OC)[C@@H]2O[Si](CC)(CC)CC)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,3S,4R,7R,9R,11R,13S,14S,15S)-7-[(Z,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-4,11,13-trihydroxy-3,9,15-trimethoxy-12,12-dimethyl-14-triethylsilyloxy-6,17-dioxabicyclo[11.3.1]heptadecan-5-one?
The InChIKey is DDZTXBDIXNZGQS-RKQMEPHMSA-N. The full InChI is InChI=1S/C39H76O11Si2/c1-16-27(25-47-51(14,15)37(6,7)8)20-26(5)30-21-28(44-11)24-33(40)38(9,10)39(43)35(50-52(17-2,18-3)19-4)32(46-13)23-29(49-39)22-31(45-12)34(41)36(42)48-30/h20,27-35,40-41,43H,16-19,21-25H2,1-15H3/b26-20-/t27-,28-,29+,30+,31-,32-,33+,34+,35-,39+/m0/s1.
What are the key properties of (1R,3S,4R,7R,9R,11R,13S,14S,15S)-7-[(Z,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-4,11,13-trihydroxy-3,9,15-trimethoxy-12,12-dimethyl-14-triethylsilyloxy-6,17-dioxabicyclo[11.3.1]heptadecan-5-one?
(1R,3S,4R,7R,9R,11R,13S,14S,15S)-7-[(Z,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-4,11,13-trihydroxy-3,9,15-trimethoxy-12,12-dimethyl-14-triethylsilyloxy-6,17-dioxabicyclo[11.3.1]heptadecan-5-one has a molecular weight of 777.20 g/mol, XLogP of 6.74, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,7R,9R,11R,13S,14S,15S)-7-[(Z,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-4,11,13-trihydroxy-3,9,15-trimethoxy-12,12-dimethyl-14-triethylsilyloxy-6,17-dioxabicyclo[11.3.1]heptadecan-5-one is sourced from PubChem (CID 134918781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).