methyl (E)-3-[(1S,2R,5R,7R,8R,10S,11S,16R)-8-methoxy-2-methyl-16-triethylsilyloxy-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-enyl]prop-2-enoate

C29H46O4Si — CID 134863148

IUPACmethyl (E)-3-[(1S,2R,5R,7R,8R,10S,11S,16R)-8-methoxy-2-methyl-16-triethylsilyloxy-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-enyl]prop-2-enoate
SMILESCC[Si](CC)(CC)O[C@@H]1C[C@H]2[C@@H](C[C@@H](OC)[C@]34C[C@H]3CC[C@]24C)[C@@H]2CC=C(/C=C/C(=O)OC)C21
InChIInChI=1S/C29H46O4Si/c1-7-34(8-2,9-3)33-24-17-23-22(21-12-10-19(27(21)24)11-13-26(30)32-6)16-25(31-5)29-18-20(29)14-15-28(23,29)4/h10-11,13,20-25,27H,7-9,12,14-18H2,1-6H3/b13-11+/t20-,21+,22+,23+,24-,25-,27?,28-,29+/m1/s1
InChIKeyFRNVAKZUVSGEKI-BLEFINTESA-N
MW486.77 g/mol
LogP6.53
Rot. Bonds8

About methyl (E)-3-[(1S,2R,5R,7R,8R,10S,11S,16R)-8-methoxy-2-methyl-16-triethylsilyloxy-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-enyl]prop-2-enoate

methyl (E)-3-[(1S,2R,5R,7R,8R,10S,11S,16R)-8-methoxy-2-methyl-16-triethylsilyloxy-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-enyl]prop-2-enoate (PubChem CID 134863148) has the molecular formula C29H46O4Si and a molecular weight of 486.77 g/mol. Its IUPAC name is methyl (E)-3-[(1S,2R,5R,7R,8R,10S,11S,16R)-8-methoxy-2-methyl-16-triethylsilyloxy-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-enyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(1S,2R,5R,7R,8R,10S,11S,16R)-8-methoxy-2-methyl-16-triethylsilyloxy-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-enyl]prop-2-enoate
PubChem CID134863148
Molecular FormulaC29H46O4Si
Molecular Weight486.77 g/mol
Exact Mass486.32
IUPAC Namemethyl (E)-3-[(1S,2R,5R,7R,8R,10S,11S,16R)-8-methoxy-2-methyl-16-triethylsilyloxy-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-enyl]prop-2-enoate
SMILESCC[Si](CC)(CC)O[C@@H]1C[C@H]2[C@@H](C[C@@H](OC)[C@]34C[C@H]3CC[C@]24C)[C@@H]2CC=C(/C=C/C(=O)OC)C21
InChIInChI=1S/C29H46O4Si/c1-7-34(8-2,9-3)33-24-17-23-22(21-12-10-19(27(21)24)11-13-26(30)32-6)16-25(31-5)29-18-20(29)14-15-28(23,29)4/h10-11,13,20-25,27H,7-9,12,14-18H2,1-6H3/b13-11+/t20-,21+,22+,23+,24-,25-,27?,28-,29+/m1/s1
InChIKeyFRNVAKZUVSGEKI-BLEFINTESA-N
XLogP6.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.77
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-[(1S,2R,5R,7R,8R,10S,11S,16R)-8-methoxy-2-methyl-16-triethylsilyloxy-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-enyl]prop-2-enoate with MolForge

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Related Compounds

1-[(1S,2R,5R,8R,10S,11S,14S,15S)-15-ethyl-8-methoxy-2-methyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone
CID 167490657
(1S,2R,8R,10R,11S,15S)-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-14-one
CID 102484521
methyl (1S,2S,4R,5S,6S,7S,10S,11R,14R,16R,17R)-17-methoxy-7,11-dimethylhexacyclo[8.8.0.02,7.04,6.011,16.014,16]octadecane-5-carboxylate
CID 101349282
(1R,2S,4S,6R,7S,8S,9S,12S,13R,16R,18R,19R)-19-methoxy-7,9,13-trimethyl-6-propyl-5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,8-diol
CID 16748941
[(1R,2S,4S,6S,7S,10S,11R,17R)-17-methoxy-7,11-dimethyl-6-hexacyclo[8.8.0.02,4.02,7.011,16.014,16]octadecanyl] acetate
CID 70007960
(1S,2R,5R,7R,8R,10R,11S,14R,15R)-14-[(1S)-1,2-dihydroxyethyl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-12-one
CID 57326048
methyl (E)-3-[3-methoxy-4-[2-oxo-2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethoxy]phenyl]prop-2-enoate
CID 36927656
(4R)-4-[(1S,2R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pentanoic acid
CID 66861137
[(2R)-2-[(1S,2R,5R,7R,8S,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] acetate
CID 99576103
[(2R)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] acetate
CID 99576105
(2S)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propan-1-ol
CID 15593576
(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanal
CID 169312068

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(1S,2R,5R,7R,8R,10S,11S,16R)-8-methoxy-2-methyl-16-triethylsilyloxy-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-enyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(1S,2R,5R,7R,8R,10S,11S,16R)-8-methoxy-2-methyl-16-triethylsilyloxy-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-enyl]prop-2-enoate (CID 134863148) is methyl (E)-3-[(1S,2R,5R,7R,8R,10S,11S,16R)-8-methoxy-2-methyl-16-triethylsilyloxy-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-enyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(1S,2R,5R,7R,8R,10S,11S,16R)-8-methoxy-2-methyl-16-triethylsilyloxy-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-enyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(1S,2R,5R,7R,8R,10S,11S,16R)-8-methoxy-2-methyl-16-triethylsilyloxy-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-enyl]prop-2-enoate is CC[Si](CC)(CC)O[C@@H]1C[C@H]2[C@@H](C[C@@H](OC)[C@]34C[C@H]3CC[C@]24C)[C@@H]2CC=C(/C=C/C(=O)OC)C21.
What is the InChIKey of methyl (E)-3-[(1S,2R,5R,7R,8R,10S,11S,16R)-8-methoxy-2-methyl-16-triethylsilyloxy-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-enyl]prop-2-enoate?
The InChIKey is FRNVAKZUVSGEKI-BLEFINTESA-N. The full InChI is InChI=1S/C29H46O4Si/c1-7-34(8-2,9-3)33-24-17-23-22(21-12-10-19(27(21)24)11-13-26(30)32-6)16-25(31-5)29-18-20(29)14-15-28(23,29)4/h10-11,13,20-25,27H,7-9,12,14-18H2,1-6H3/b13-11+/t20-,21+,22+,23+,24-,25-,27?,28-,29+/m1/s1.
What are the key properties of methyl (E)-3-[(1S,2R,5R,7R,8R,10S,11S,16R)-8-methoxy-2-methyl-16-triethylsilyloxy-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-enyl]prop-2-enoate?
methyl (E)-3-[(1S,2R,5R,7R,8R,10S,11S,16R)-8-methoxy-2-methyl-16-triethylsilyloxy-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-enyl]prop-2-enoate has a molecular weight of 486.77 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(1S,2R,5R,7R,8R,10S,11S,16R)-8-methoxy-2-methyl-16-triethylsilyloxy-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-enyl]prop-2-enoate is sourced from PubChem (CID 134863148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).