(1S,3S,7R,8E,11R,15S,21R,23R,25S)-1,11-dimethoxy-26,26-dimethyl-25-phenylmethoxy-21-(2-trimethylsilylethoxymethoxy)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-19-one

C42H68O10Si — CID 138976276

IUPAC(1S,3S,7R,8E,11R,15S,21R,23R,25S)-1,11-dimethoxy-26,26-dimethyl-25-phenylmethoxy-21-(2-trimethylsilylethoxymethoxy)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-19-one
SMILESCO[C@]12C/C=C/[C@H]3CCC[C@@H](C[C@]4(OC)O[C@H](C[C@@H](OCOCC[Si](C)(C)C)CC(=O)OCC[C@H](CCC1)O2)C[C@H](OCc1ccccc1)C4(C)C)O3
InChIInChI=1S/C42H68O10Si/c1-40(2)38(48-30-32-14-9-8-10-15-32)27-37-26-36(49-31-46-24-25-53(5,6)7)28-39(43)47-23-20-34-19-13-22-41(44-3,51-34)21-12-18-33-16-11-17-35(50-33)29-42(40,45-4)52-37/h8-10,12,14-15,18,33-38H,11,13,16-17,19-31H2,1-7H3/b18-12+/t33-,34+,35+,36-,37-,38+,41+,42+/m1/s1
InChIKeyHVTPGCIFDVZSID-QDIGOOATSA-N
MW761.08 g/mol
LogP8.34
Rot. Bonds11

About (1S,3S,7R,8E,11R,15S,21R,23R,25S)-1,11-dimethoxy-26,26-dimethyl-25-phenylmethoxy-21-(2-trimethylsilylethoxymethoxy)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-19-one

(1S,3S,7R,8E,11R,15S,21R,23R,25S)-1,11-dimethoxy-26,26-dimethyl-25-phenylmethoxy-21-(2-trimethylsilylethoxymethoxy)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-19-one (PubChem CID 138976276) has the molecular formula C42H68O10Si and a molecular weight of 761.08 g/mol. Its IUPAC name is (1S,3S,7R,8E,11R,15S,21R,23R,25S)-1,11-dimethoxy-26,26-dimethyl-25-phenylmethoxy-21-(2-trimethylsilylethoxymethoxy)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-19-one.

Molecular Properties

Compound Name(1S,3S,7R,8E,11R,15S,21R,23R,25S)-1,11-dimethoxy-26,26-dimethyl-25-phenylmethoxy-21-(2-trimethylsilylethoxymethoxy)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-19-one
PubChem CID138976276
Molecular FormulaC42H68O10Si
Molecular Weight761.08 g/mol
Exact Mass760.46
IUPAC Name(1S,3S,7R,8E,11R,15S,21R,23R,25S)-1,11-dimethoxy-26,26-dimethyl-25-phenylmethoxy-21-(2-trimethylsilylethoxymethoxy)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-19-one
SMILESCO[C@]12C/C=C/[C@H]3CCC[C@@H](C[C@]4(OC)O[C@H](C[C@@H](OCOCC[Si](C)(C)C)CC(=O)OCC[C@H](CCC1)O2)C[C@H](OCc1ccccc1)C4(C)C)O3
InChIInChI=1S/C42H68O10Si/c1-40(2)38(48-30-32-14-9-8-10-15-32)27-37-26-36(49-31-46-24-25-53(5,6)7)28-39(43)47-23-20-34-19-13-22-41(44-3,51-34)21-12-18-33-16-11-17-35(50-33)29-42(40,45-4)52-37/h8-10,12,14-15,18,33-38H,11,13,16-17,19-31H2,1-7H3/b18-12+/t33-,34+,35+,36-,37-,38+,41+,42+/m1/s1
InChIKeyHVTPGCIFDVZSID-QDIGOOATSA-N
XLogP8.34
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.08
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (1S,3S,7R,8E,11R,15S,21R,23R,25S)-1,11-dimethoxy-26,26-dimethyl-25-phenylmethoxy-21-(2-trimethylsilylethoxymethoxy)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-19-one with MolForge

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Related Compounds

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CID 11274239
6,8-Dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one
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CID 10348166
methyl 2-[(2R,4R,6R)-6-ethyl-2-phenyl-1,3-dioxan-4-yl]acetate
CID 10038442
(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoic acid
CID 10053900
methyl 2-[(2S,4R,6S)-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]acetate
CID 10062100
methyl 2-[(2R,4R,6R)-2-phenyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]acetate
CID 10359912
2-[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde
CID 10721932
methyl 2-[(2R,3S,4S,6S)-3-methyl-6-(2-phenylmethoxyethyl)-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 10885293
ethyl 2-[(4R,6S)-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]acetate
CID 11069364
ethyl 4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]-3-oxobutanoate
CID 11157935
(E)-2-[(4S,6R)-6-[(2S)-2,4-bis(phenylmethoxy)butyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)propyl]-1,3-dioxolan-2-yl]-2-methylhex-4-en-3-one
CID 11216570

Frequently Asked Questions

What is the IUPAC name of (1S,3S,7R,8E,11R,15S,21R,23R,25S)-1,11-dimethoxy-26,26-dimethyl-25-phenylmethoxy-21-(2-trimethylsilylethoxymethoxy)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-19-one?
The IUPAC name of (1S,3S,7R,8E,11R,15S,21R,23R,25S)-1,11-dimethoxy-26,26-dimethyl-25-phenylmethoxy-21-(2-trimethylsilylethoxymethoxy)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-19-one (CID 138976276) is (1S,3S,7R,8E,11R,15S,21R,23R,25S)-1,11-dimethoxy-26,26-dimethyl-25-phenylmethoxy-21-(2-trimethylsilylethoxymethoxy)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-19-one.
What is the SMILES notation for (1S,3S,7R,8E,11R,15S,21R,23R,25S)-1,11-dimethoxy-26,26-dimethyl-25-phenylmethoxy-21-(2-trimethylsilylethoxymethoxy)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-19-one?
The canonical SMILES for (1S,3S,7R,8E,11R,15S,21R,23R,25S)-1,11-dimethoxy-26,26-dimethyl-25-phenylmethoxy-21-(2-trimethylsilylethoxymethoxy)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-19-one is CO[C@]12C/C=C/[C@H]3CCC[C@@H](C[C@]4(OC)O[C@H](C[C@@H](OCOCC[Si](C)(C)C)CC(=O)OCC[C@H](CCC1)O2)C[C@H](OCc1ccccc1)C4(C)C)O3.
What is the InChIKey of (1S,3S,7R,8E,11R,15S,21R,23R,25S)-1,11-dimethoxy-26,26-dimethyl-25-phenylmethoxy-21-(2-trimethylsilylethoxymethoxy)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-19-one?
The InChIKey is HVTPGCIFDVZSID-QDIGOOATSA-N. The full InChI is InChI=1S/C42H68O10Si/c1-40(2)38(48-30-32-14-9-8-10-15-32)27-37-26-36(49-31-46-24-25-53(5,6)7)28-39(43)47-23-20-34-19-13-22-41(44-3,51-34)21-12-18-33-16-11-17-35(50-33)29-42(40,45-4)52-37/h8-10,12,14-15,18,33-38H,11,13,16-17,19-31H2,1-7H3/b18-12+/t33-,34+,35+,36-,37-,38+,41+,42+/m1/s1.
What are the key properties of (1S,3S,7R,8E,11R,15S,21R,23R,25S)-1,11-dimethoxy-26,26-dimethyl-25-phenylmethoxy-21-(2-trimethylsilylethoxymethoxy)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-19-one?
(1S,3S,7R,8E,11R,15S,21R,23R,25S)-1,11-dimethoxy-26,26-dimethyl-25-phenylmethoxy-21-(2-trimethylsilylethoxymethoxy)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-19-one has a molecular weight of 761.08 g/mol, XLogP of 8.34, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,7R,8E,11R,15S,21R,23R,25S)-1,11-dimethoxy-26,26-dimethyl-25-phenylmethoxy-21-(2-trimethylsilylethoxymethoxy)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-19-one is sourced from PubChem (CID 138976276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).