(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

C39H54O7S2 — CID 25192806

IUPAC(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
SMILESCCSC1(SCC)CCC[C@H]2O[C@H]3C[C@H]4O[C@H](CCCOCc5ccccc5)C[C@H](OCc5ccccc5)[C@@H]4O[C@@H]3C[C@]2(C)O[C@@H]1C=O
InChIInChI=1S/C39H54O7S2/c1-4-47-39(48-5-2)20-12-19-35-38(3,46-36(39)25-40)24-34-31(44-35)23-33-37(45-34)32(42-27-29-16-10-7-11-17-29)22-30(43-33)18-13-21-41-26-28-14-8-6-9-15-28/h6-11,14-17,25,30-37H,4-5,12-13,18-24,26-27H2,1-3H3/t30-,31+,32+,33-,34-,35-,36-,37+,38+/m1/s1
InChIKeyXHTWOYCDZZHPFB-XBHJTPOJSA-N
MW698.99 g/mol
LogP7.77
Rot. Bonds14

About (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

(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 (PubChem CID 25192806) has the molecular formula C39H54O7S2 and a molecular weight of 698.99 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25192806
Molecular FormulaC39H54O7S2
Molecular Weight698.99 g/mol
Exact Mass698.33
IUPAC Name(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
SMILESCCSC1(SCC)CCC[C@H]2O[C@H]3C[C@H]4O[C@H](CCCOCc5ccccc5)C[C@H](OCc5ccccc5)[C@@H]4O[C@@H]3C[C@]2(C)O[C@@H]1C=O
InChIInChI=1S/C39H54O7S2/c1-4-47-39(48-5-2)20-12-19-35-38(3,46-36(39)25-40)24-34-31(44-35)23-33-37(45-34)32(42-27-29-16-10-7-11-17-29)22-30(43-33)18-13-21-41-26-28-14-8-6-9-15-28/h6-11,14-17,25,30-37H,4-5,12-13,18-24,26-27H2,1-3H3/t30-,31+,32+,33-,34-,35-,36-,37+,38+/m1/s1
InChIKeyXHTWOYCDZZHPFB-XBHJTPOJSA-N
XLogP7.77
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.99
LogP ≤ 57.77
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCSC1(SCC)CCC[C@H]2O[C@H]3C[C@H]4O[C@H](CCCOCc5ccccc5)C[C@H](OCc5ccccc5)[C@@H]4O[C@@H]3C[C@]2(C)O[C@@H]1C=O.
What is the InChIKey of (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?
The InChIKey is XHTWOYCDZZHPFB-XBHJTPOJSA-N. The full InChI is InChI=1S/C39H54O7S2/c1-4-47-39(48-5-2)20-12-19-35-38(3,46-36(39)25-40)24-34-31(44-35)23-33-37(45-34)32(42-27-29-16-10-7-11-17-29)22-30(43-33)18-13-21-41-26-28-14-8-6-9-15-28/h6-11,14-17,25,30-37H,4-5,12-13,18-24,26-27H2,1-3H3/t30-,31+,32+,33-,34-,35-,36-,37+,38+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 698.99 g/mol, XLogP of 7.77, 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,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 is sourced from PubChem (CID 25192806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).