(1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7,7-bis(ethylsulfanyl)-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosane-8-carbaldehyde

C47H74O7S2Si2 — CID 10996541

IUPAC(1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7,7-bis(ethylsulfanyl)-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosane-8-carbaldehyde
SMILESCCSC1(SCC)CCC[C@H]2O[C@H]3C[C@H]4O[C@H](CCCO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]4O[C@@H]3C[C@]2(C)O[C@@H]1C=O
InChIInChI=1S/C47H74O7S2Si2/c1-12-55-47(56-13-2)28-20-27-41-46(9,53-42(47)33-48)32-40-37(51-41)31-38-43(52-40)39(54-57(10,11)44(3,4)5)30-34(50-38)22-21-29-49-58(45(6,7)8,35-23-16-14-17-24-35)36-25-18-15-19-26-36/h14-19,23-26,33-34,37-43H,12-13,20-22,27-32H2,1-11H3/t34-,37+,38-,39+,40-,41-,42-,43-,46+/m1/s1
InChIKeyBNBNITZSHLOMKK-MCKIGKLLSA-N
MW871.41 g/mol
LogP9.94
Rot. Bonds14

About (1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7,7-bis(ethylsulfanyl)-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosane-8-carbaldehyde

(1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7,7-bis(ethylsulfanyl)-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosane-8-carbaldehyde (PubChem CID 10996541) has the molecular formula C47H74O7S2Si2 and a molecular weight of 871.41 g/mol. Its IUPAC name is (1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7,7-bis(ethylsulfanyl)-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosane-8-carbaldehyde.

Molecular Properties

Compound Name(1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7,7-bis(ethylsulfanyl)-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosane-8-carbaldehyde
PubChem CID10996541
Molecular FormulaC47H74O7S2Si2
Molecular Weight871.41 g/mol
Exact Mass870.44
IUPAC Name(1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7,7-bis(ethylsulfanyl)-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosane-8-carbaldehyde
SMILESCCSC1(SCC)CCC[C@H]2O[C@H]3C[C@H]4O[C@H](CCCO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]4O[C@@H]3C[C@]2(C)O[C@@H]1C=O
InChIInChI=1S/C47H74O7S2Si2/c1-12-55-47(56-13-2)28-20-27-41-46(9,53-42(47)33-48)32-40-37(51-41)31-38-43(52-40)39(54-57(10,11)44(3,4)5)30-34(50-38)22-21-29-49-58(45(6,7)8,35-23-16-14-17-24-35)36-25-18-15-19-26-36/h14-19,23-26,33-34,37-43H,12-13,20-22,27-32H2,1-11H3/t34-,37+,38-,39+,40-,41-,42-,43-,46+/m1/s1
InChIKeyBNBNITZSHLOMKK-MCKIGKLLSA-N
XLogP9.94
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.41
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7,7-bis(ethylsulfanyl)-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosane-8-carbaldehyde with MolForge

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Related Compounds

(1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-7-one
CID 10898229
tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-13,13-bis(ethylsulfanyl)-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane
CID 10975024
(1R,3R,6R,8S,10R,12R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5,5-bis(ethylsulfanyl)-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecane-6-carbaldehyde
CID 11136514
(1R,3R,6R,8S,10R,12R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-12-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-5,5-bis(ethylsulfanyl)-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecane-6-carbaldehyde
CID 11251352
(1S,3R,8R,10S,12R,14S,15S,17R,19R)-7,7-bis(ethylsulfanyl)-10-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosane-8-carbaldehyde
CID 25192806

Frequently Asked Questions

What is the IUPAC name of (1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7,7-bis(ethylsulfanyl)-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosane-8-carbaldehyde?
The IUPAC name of (1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7,7-bis(ethylsulfanyl)-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosane-8-carbaldehyde (CID 10996541) is (1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7,7-bis(ethylsulfanyl)-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosane-8-carbaldehyde.
What is the SMILES notation for (1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7,7-bis(ethylsulfanyl)-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosane-8-carbaldehyde?
The canonical SMILES for (1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7,7-bis(ethylsulfanyl)-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosane-8-carbaldehyde is CCSC1(SCC)CCC[C@H]2O[C@H]3C[C@H]4O[C@H](CCCO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]4O[C@@H]3C[C@]2(C)O[C@@H]1C=O.
What is the InChIKey of (1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7,7-bis(ethylsulfanyl)-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosane-8-carbaldehyde?
The InChIKey is BNBNITZSHLOMKK-MCKIGKLLSA-N. The full InChI is InChI=1S/C47H74O7S2Si2/c1-12-55-47(56-13-2)28-20-27-41-46(9,53-42(47)33-48)32-40-37(51-41)31-38-43(52-40)39(54-57(10,11)44(3,4)5)30-34(50-38)22-21-29-49-58(45(6,7)8,35-23-16-14-17-24-35)36-25-18-15-19-26-36/h14-19,23-26,33-34,37-43H,12-13,20-22,27-32H2,1-11H3/t34-,37+,38-,39+,40-,41-,42-,43-,46+/m1/s1.
What are the key properties of (1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7,7-bis(ethylsulfanyl)-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosane-8-carbaldehyde?
(1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7,7-bis(ethylsulfanyl)-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosane-8-carbaldehyde has a molecular weight of 871.41 g/mol, XLogP of 9.94, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7,7-bis(ethylsulfanyl)-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosane-8-carbaldehyde is sourced from PubChem (CID 10996541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).