(1S,5S,6R,8S,12S,15S,19S,20R,24R)-6,13,20,22,24,26-hexamethoxy-3,10,17-trithiatetracyclo[17.2.2.25,8.212,15]heptacosane

C30H54O6S3 — CID 138752565

IUPAC(1S,5S,6R,8S,12S,15S,19S,20R,24R)-6,13,20,22,24,26-hexamethoxy-3,10,17-trithiatetracyclo[17.2.2.25,8.212,15]heptacosane
SMILESCOC1C[C@@H]2CSC[C@H]3C[C@@H](OC)[C@@H](CSC[C@H]4CC(OC)[C@@H](CSC[C@H]1C[C@H]2OC)C[C@H]4OC)CC3OC
InChIInChI=1S/C30H54O6S3/c1-31-25-7-20-14-38-16-22-10-30(36-6)24(12-29(22)35-5)18-39-17-23-11-27(33-3)21(9-28(23)34-4)15-37-13-19(25)8-26(20)32-2/h19-30H,7-18H2,1-6H3/t19-,20-,21-,22-,23-,24-,25-,26?,27-,28?,29-,30?/m1/s1
InChIKeyJNDDDVGLKPCDNY-CVVULPSCSA-N
MW606.96 g/mol
LogP5.37
Rot. Bonds6

About (1S,5S,6R,8S,12S,15S,19S,20R,24R)-6,13,20,22,24,26-hexamethoxy-3,10,17-trithiatetracyclo[17.2.2.25,8.212,15]heptacosane

(1S,5S,6R,8S,12S,15S,19S,20R,24R)-6,13,20,22,24,26-hexamethoxy-3,10,17-trithiatetracyclo[17.2.2.25,8.212,15]heptacosane (PubChem CID 138752565) has the molecular formula C30H54O6S3 and a molecular weight of 606.96 g/mol. Its IUPAC name is (1S,5S,6R,8S,12S,15S,19S,20R,24R)-6,13,20,22,24,26-hexamethoxy-3,10,17-trithiatetracyclo[17.2.2.25,8.212,15]heptacosane.

Molecular Properties

Compound Name(1S,5S,6R,8S,12S,15S,19S,20R,24R)-6,13,20,22,24,26-hexamethoxy-3,10,17-trithiatetracyclo[17.2.2.25,8.212,15]heptacosane
PubChem CID138752565
Molecular FormulaC30H54O6S3
Molecular Weight606.96 g/mol
Exact Mass606.31
IUPAC Name(1S,5S,6R,8S,12S,15S,19S,20R,24R)-6,13,20,22,24,26-hexamethoxy-3,10,17-trithiatetracyclo[17.2.2.25,8.212,15]heptacosane
SMILESCOC1C[C@@H]2CSC[C@H]3C[C@@H](OC)[C@@H](CSC[C@H]4CC(OC)[C@@H](CSC[C@H]1C[C@H]2OC)C[C@H]4OC)CC3OC
InChIInChI=1S/C30H54O6S3/c1-31-25-7-20-14-38-16-22-10-30(36-6)24(12-29(22)35-5)18-39-17-23-11-27(33-3)21(9-28(23)34-4)15-37-13-19(25)8-26(20)32-2/h19-30H,7-18H2,1-6H3/t19-,20-,21-,22-,23-,24-,25-,26?,27-,28?,29-,30?/m1/s1
InChIKeyJNDDDVGLKPCDNY-CVVULPSCSA-N
XLogP5.37
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.96
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (1S,5S,6R,8S,12S,15S,19S,20R,24R)-6,13,20,22,24,26-hexamethoxy-3,10,17-trithiatetracyclo[17.2.2.25,8.212,15]heptacosane with MolForge

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Related Compounds

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trans-(1S,2S)-1-methoxy-2-methylcyclopropane
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1,3,5-trimethoxycyclohexane
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6-methoxybicyclo[3.2.1]octane
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1,2,4-trimethoxycyclohexane
CID 547386

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,8S,12S,15S,19S,20R,24R)-6,13,20,22,24,26-hexamethoxy-3,10,17-trithiatetracyclo[17.2.2.25,8.212,15]heptacosane?
The IUPAC name of (1S,5S,6R,8S,12S,15S,19S,20R,24R)-6,13,20,22,24,26-hexamethoxy-3,10,17-trithiatetracyclo[17.2.2.25,8.212,15]heptacosane (CID 138752565) is (1S,5S,6R,8S,12S,15S,19S,20R,24R)-6,13,20,22,24,26-hexamethoxy-3,10,17-trithiatetracyclo[17.2.2.25,8.212,15]heptacosane.
What is the SMILES notation for (1S,5S,6R,8S,12S,15S,19S,20R,24R)-6,13,20,22,24,26-hexamethoxy-3,10,17-trithiatetracyclo[17.2.2.25,8.212,15]heptacosane?
The canonical SMILES for (1S,5S,6R,8S,12S,15S,19S,20R,24R)-6,13,20,22,24,26-hexamethoxy-3,10,17-trithiatetracyclo[17.2.2.25,8.212,15]heptacosane is COC1C[C@@H]2CSC[C@H]3C[C@@H](OC)[C@@H](CSC[C@H]4CC(OC)[C@@H](CSC[C@H]1C[C@H]2OC)C[C@H]4OC)CC3OC.
What is the InChIKey of (1S,5S,6R,8S,12S,15S,19S,20R,24R)-6,13,20,22,24,26-hexamethoxy-3,10,17-trithiatetracyclo[17.2.2.25,8.212,15]heptacosane?
The InChIKey is JNDDDVGLKPCDNY-CVVULPSCSA-N. The full InChI is InChI=1S/C30H54O6S3/c1-31-25-7-20-14-38-16-22-10-30(36-6)24(12-29(22)35-5)18-39-17-23-11-27(33-3)21(9-28(23)34-4)15-37-13-19(25)8-26(20)32-2/h19-30H,7-18H2,1-6H3/t19-,20-,21-,22-,23-,24-,25-,26?,27-,28?,29-,30?/m1/s1.
What are the key properties of (1S,5S,6R,8S,12S,15S,19S,20R,24R)-6,13,20,22,24,26-hexamethoxy-3,10,17-trithiatetracyclo[17.2.2.25,8.212,15]heptacosane?
(1S,5S,6R,8S,12S,15S,19S,20R,24R)-6,13,20,22,24,26-hexamethoxy-3,10,17-trithiatetracyclo[17.2.2.25,8.212,15]heptacosane has a molecular weight of 606.96 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,8S,12S,15S,19S,20R,24R)-6,13,20,22,24,26-hexamethoxy-3,10,17-trithiatetracyclo[17.2.2.25,8.212,15]heptacosane is sourced from PubChem (CID 138752565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).