(3R,7R,15S,19R,27S,31S)-9-(ethylsulfinylmethyl)-5λ4,13λ4,21λ4,29λ4,34λ4-pentathiahexacyclo[15.15.3.13,31.17,11.115,19.123,27]nonatriacontane 5,13,21,29,34-pentaoxide

C37H64O6S6 — CID 139292328

IUPAC(3R,7R,15S,19R,27S,31S)-9-(ethylsulfinylmethyl)-5λ4,13λ4,21λ4,29λ4,34λ4-pentathiahexacyclo[15.15.3.13,31.17,11.115,19.123,27]nonatriacontane 5,13,21,29,34-pentaoxide
SMILESCCS(=O)CC1CC2C[C@@H](C1)CS(=O)C[C@H]1CC3C[C@H](C1)CS(=O)C[C@H]1CCCC(C1)CS(=O)C[C@H]1CC(C[C@H](C1)CS(=O)C2)CS(=O)C3
InChIInChI=1S/C37H64O6S6/c1-2-44(38)18-29-7-30-9-31(8-29)22-48(42)24-35-11-33-13-37(15-35)26-49(43)25-36-12-32(10-34(14-36)23-47(41)21-30)19-45(39)16-27-4-3-5-28(6-27)17-46(40)20-33/h27-37H,2-26H2,1H3/t27-,28?,29?,30+,31?,32-,33+,34+,35-,36?,37?,44?,45?,46?,47?,48?,49?/m0/s1
InChIKeyYBDDBQDQCSOWHS-QLVCHJAKSA-N
MW797.31 g/mol
LogP5.43
Rot. Bonds3

About (3R,7R,15S,19R,27S,31S)-9-(ethylsulfinylmethyl)-5λ4,13λ4,21λ4,29λ4,34λ4-pentathiahexacyclo[15.15.3.13,31.17,11.115,19.123,27]nonatriacontane 5,13,21,29,34-pentaoxide

(3R,7R,15S,19R,27S,31S)-9-(ethylsulfinylmethyl)-5λ4,13λ4,21λ4,29λ4,34λ4-pentathiahexacyclo[15.15.3.13,31.17,11.115,19.123,27]nonatriacontane 5,13,21,29,34-pentaoxide (PubChem CID 139292328) has the molecular formula C37H64O6S6 and a molecular weight of 797.31 g/mol. Its IUPAC name is (3R,7R,15S,19R,27S,31S)-9-(ethylsulfinylmethyl)-5λ4,13λ4,21λ4,29λ4,34λ4-pentathiahexacyclo[15.15.3.13,31.17,11.115,19.123,27]nonatriacontane 5,13,21,29,34-pentaoxide.

Molecular Properties

Compound Name(3R,7R,15S,19R,27S,31S)-9-(ethylsulfinylmethyl)-5λ4,13λ4,21λ4,29λ4,34λ4-pentathiahexacyclo[15.15.3.13,31.17,11.115,19.123,27]nonatriacontane 5,13,21,29,34-pentaoxide
PubChem CID139292328
Molecular FormulaC37H64O6S6
Molecular Weight797.31 g/mol
Exact Mass796.30
IUPAC Name(3R,7R,15S,19R,27S,31S)-9-(ethylsulfinylmethyl)-5λ4,13λ4,21λ4,29λ4,34λ4-pentathiahexacyclo[15.15.3.13,31.17,11.115,19.123,27]nonatriacontane 5,13,21,29,34-pentaoxide
SMILESCCS(=O)CC1CC2C[C@@H](C1)CS(=O)C[C@H]1CC3C[C@H](C1)CS(=O)C[C@H]1CCCC(C1)CS(=O)C[C@H]1CC(C[C@H](C1)CS(=O)C2)CS(=O)C3
InChIInChI=1S/C37H64O6S6/c1-2-44(38)18-29-7-30-9-31(8-29)22-48(42)24-35-11-33-13-37(15-35)26-49(43)25-36-12-32(10-34(14-36)23-47(41)21-30)19-45(39)16-27-4-3-5-28(6-27)17-46(40)20-33/h27-37H,2-26H2,1H3/t27-,28?,29?,30+,31?,32-,33+,34+,35-,36?,37?,44?,45?,46?,47?,48?,49?/m0/s1
InChIKeyYBDDBQDQCSOWHS-QLVCHJAKSA-N
XLogP5.43
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.31
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R,7R,15S,19R,27S,31S)-9-(ethylsulfinylmethyl)-5λ4,13λ4,21λ4,29λ4,34λ4-pentathiahexacyclo[15.15.3.13,31.17,11.115,19.123,27]nonatriacontane 5,13,21,29,34-pentaoxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,7R,15S,19R,27S,31S)-9-(ethylsulfinylmethyl)-5λ4,13λ4,21λ4,29λ4,34λ4-pentathiahexacyclo[15.15.3.13,31.17,11.115,19.123,27]nonatriacontane 5,13,21,29,34-pentaoxide?
The IUPAC name of (3R,7R,15S,19R,27S,31S)-9-(ethylsulfinylmethyl)-5λ4,13λ4,21λ4,29λ4,34λ4-pentathiahexacyclo[15.15.3.13,31.17,11.115,19.123,27]nonatriacontane 5,13,21,29,34-pentaoxide (CID 139292328) is (3R,7R,15S,19R,27S,31S)-9-(ethylsulfinylmethyl)-5λ4,13λ4,21λ4,29λ4,34λ4-pentathiahexacyclo[15.15.3.13,31.17,11.115,19.123,27]nonatriacontane 5,13,21,29,34-pentaoxide.
What is the SMILES notation for (3R,7R,15S,19R,27S,31S)-9-(ethylsulfinylmethyl)-5λ4,13λ4,21λ4,29λ4,34λ4-pentathiahexacyclo[15.15.3.13,31.17,11.115,19.123,27]nonatriacontane 5,13,21,29,34-pentaoxide?
The canonical SMILES for (3R,7R,15S,19R,27S,31S)-9-(ethylsulfinylmethyl)-5λ4,13λ4,21λ4,29λ4,34λ4-pentathiahexacyclo[15.15.3.13,31.17,11.115,19.123,27]nonatriacontane 5,13,21,29,34-pentaoxide is CCS(=O)CC1CC2C[C@@H](C1)CS(=O)C[C@H]1CC3C[C@H](C1)CS(=O)C[C@H]1CCCC(C1)CS(=O)C[C@H]1CC(C[C@H](C1)CS(=O)C2)CS(=O)C3.
What is the InChIKey of (3R,7R,15S,19R,27S,31S)-9-(ethylsulfinylmethyl)-5λ4,13λ4,21λ4,29λ4,34λ4-pentathiahexacyclo[15.15.3.13,31.17,11.115,19.123,27]nonatriacontane 5,13,21,29,34-pentaoxide?
The InChIKey is YBDDBQDQCSOWHS-QLVCHJAKSA-N. The full InChI is InChI=1S/C37H64O6S6/c1-2-44(38)18-29-7-30-9-31(8-29)22-48(42)24-35-11-33-13-37(15-35)26-49(43)25-36-12-32(10-34(14-36)23-47(41)21-30)19-45(39)16-27-4-3-5-28(6-27)17-46(40)20-33/h27-37H,2-26H2,1H3/t27-,28?,29?,30+,31?,32-,33+,34+,35-,36?,37?,44?,45?,46?,47?,48?,49?/m0/s1.
What are the key properties of (3R,7R,15S,19R,27S,31S)-9-(ethylsulfinylmethyl)-5λ4,13λ4,21λ4,29λ4,34λ4-pentathiahexacyclo[15.15.3.13,31.17,11.115,19.123,27]nonatriacontane 5,13,21,29,34-pentaoxide?
(3R,7R,15S,19R,27S,31S)-9-(ethylsulfinylmethyl)-5λ4,13λ4,21λ4,29λ4,34λ4-pentathiahexacyclo[15.15.3.13,31.17,11.115,19.123,27]nonatriacontane 5,13,21,29,34-pentaoxide has a molecular weight of 797.31 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R,15S,19R,27S,31S)-9-(ethylsulfinylmethyl)-5λ4,13λ4,21λ4,29λ4,34λ4-pentathiahexacyclo[15.15.3.13,31.17,11.115,19.123,27]nonatriacontane 5,13,21,29,34-pentaoxide is sourced from PubChem (CID 139292328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).