(1S,6R,9R,14R,17R,22R,25R,30R,33R,38S)-7,15,23,31,39,41,43,45,47,49-decamethoxy-3,4,11,12,19,20,27,28,35,36-decathiahexacyclo[36.2.2.26,9.214,17.222,25.230,33]pentacontane

C50H90O10S10 — CID 139292237

IUPAC(1S,6R,9R,14R,17R,22R,25R,30R,33R,38S)-7,15,23,31,39,41,43,45,47,49-decamethoxy-3,4,11,12,19,20,27,28,35,36-decathiahexacyclo[36.2.2.26,9.214,17.222,25.230,33]pentacontane
SMILESCOC1C[C@H]2CSSC[C@@H]3CC(OC)[C@H](CSSC[C@H]4CC(OC)[C@@H](CSSC[C@@H]5CC(OC)[C@H](CSSC[C@@H]6CC(OC)[C@H](CSSC[C@@H]1CC2OC)CC6OC)CC5OC)CC4OC)CC3OC
InChIInChI=1S/C50H90O10S10/c1-51-41-11-32-22-62-64-24-34-14-46(56-6)36(16-45(34)55-5)26-66-68-28-38-18-50(60-10)40(20-49(38)59-9)30-70-69-29-39-19-47(57-7)37(17-48(39)58-8)27-67-65-25-35-15-43(53-3)33(13-44(35)54-4)23-63-61-21-31(41)12-42(32)52-2/h31-50H,11-30H2,1-10H3/t31-,32-,33-,34-,35-,36-,37-,38+,39-,40+,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?/m0/s1
InChIKeyJFBZZBFSDGPOMG-MFMFAMEPSA-N
MW1171.93 g/mol
LogP12.19
Rot. Bonds10

About (1S,6R,9R,14R,17R,22R,25R,30R,33R,38S)-7,15,23,31,39,41,43,45,47,49-decamethoxy-3,4,11,12,19,20,27,28,35,36-decathiahexacyclo[36.2.2.26,9.214,17.222,25.230,33]pentacontane

(1S,6R,9R,14R,17R,22R,25R,30R,33R,38S)-7,15,23,31,39,41,43,45,47,49-decamethoxy-3,4,11,12,19,20,27,28,35,36-decathiahexacyclo[36.2.2.26,9.214,17.222,25.230,33]pentacontane (PubChem CID 139292237) has the molecular formula C50H90O10S10 and a molecular weight of 1171.93 g/mol. Its IUPAC name is (1S,6R,9R,14R,17R,22R,25R,30R,33R,38S)-7,15,23,31,39,41,43,45,47,49-decamethoxy-3,4,11,12,19,20,27,28,35,36-decathiahexacyclo[36.2.2.26,9.214,17.222,25.230,33]pentacontane.

Molecular Properties

Compound Name(1S,6R,9R,14R,17R,22R,25R,30R,33R,38S)-7,15,23,31,39,41,43,45,47,49-decamethoxy-3,4,11,12,19,20,27,28,35,36-decathiahexacyclo[36.2.2.26,9.214,17.222,25.230,33]pentacontane
PubChem CID139292237
Molecular FormulaC50H90O10S10
Molecular Weight1171.93 g/mol
Exact Mass1170.37
IUPAC Name(1S,6R,9R,14R,17R,22R,25R,30R,33R,38S)-7,15,23,31,39,41,43,45,47,49-decamethoxy-3,4,11,12,19,20,27,28,35,36-decathiahexacyclo[36.2.2.26,9.214,17.222,25.230,33]pentacontane
SMILESCOC1C[C@H]2CSSC[C@@H]3CC(OC)[C@H](CSSC[C@H]4CC(OC)[C@@H](CSSC[C@@H]5CC(OC)[C@H](CSSC[C@@H]6CC(OC)[C@H](CSSC[C@@H]1CC2OC)CC6OC)CC5OC)CC4OC)CC3OC
InChIInChI=1S/C50H90O10S10/c1-51-41-11-32-22-62-64-24-34-14-46(56-6)36(16-45(34)55-5)26-66-68-28-38-18-50(60-10)40(20-49(38)59-9)30-70-69-29-39-19-47(57-7)37(17-48(39)58-8)27-67-65-25-35-15-43(53-3)33(13-44(35)54-4)23-63-61-21-31(41)12-42(32)52-2/h31-50H,11-30H2,1-10H3/t31-,32-,33-,34-,35-,36-,37-,38+,39-,40+,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?/m0/s1
InChIKeyJFBZZBFSDGPOMG-MFMFAMEPSA-N
XLogP12.19
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001171.93
LogP ≤ 512.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (1S,6R,9R,14R,17R,22R,25R,30R,33R,38S)-7,15,23,31,39,41,43,45,47,49-decamethoxy-3,4,11,12,19,20,27,28,35,36-decathiahexacyclo[36.2.2.26,9.214,17.222,25.230,33]pentacontane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,6R,9R,14R,17R,22R,25R,30R,33R,38S)-7,15,23,31,39,41,43,45,47,49-decamethoxy-3,4,11,12,19,20,27,28,35,36-decathiahexacyclo[36.2.2.26,9.214,17.222,25.230,33]pentacontane?
The IUPAC name of (1S,6R,9R,14R,17R,22R,25R,30R,33R,38S)-7,15,23,31,39,41,43,45,47,49-decamethoxy-3,4,11,12,19,20,27,28,35,36-decathiahexacyclo[36.2.2.26,9.214,17.222,25.230,33]pentacontane (CID 139292237) is (1S,6R,9R,14R,17R,22R,25R,30R,33R,38S)-7,15,23,31,39,41,43,45,47,49-decamethoxy-3,4,11,12,19,20,27,28,35,36-decathiahexacyclo[36.2.2.26,9.214,17.222,25.230,33]pentacontane.
What is the SMILES notation for (1S,6R,9R,14R,17R,22R,25R,30R,33R,38S)-7,15,23,31,39,41,43,45,47,49-decamethoxy-3,4,11,12,19,20,27,28,35,36-decathiahexacyclo[36.2.2.26,9.214,17.222,25.230,33]pentacontane?
The canonical SMILES for (1S,6R,9R,14R,17R,22R,25R,30R,33R,38S)-7,15,23,31,39,41,43,45,47,49-decamethoxy-3,4,11,12,19,20,27,28,35,36-decathiahexacyclo[36.2.2.26,9.214,17.222,25.230,33]pentacontane is COC1C[C@H]2CSSC[C@@H]3CC(OC)[C@H](CSSC[C@H]4CC(OC)[C@@H](CSSC[C@@H]5CC(OC)[C@H](CSSC[C@@H]6CC(OC)[C@H](CSSC[C@@H]1CC2OC)CC6OC)CC5OC)CC4OC)CC3OC.
What is the InChIKey of (1S,6R,9R,14R,17R,22R,25R,30R,33R,38S)-7,15,23,31,39,41,43,45,47,49-decamethoxy-3,4,11,12,19,20,27,28,35,36-decathiahexacyclo[36.2.2.26,9.214,17.222,25.230,33]pentacontane?
The InChIKey is JFBZZBFSDGPOMG-MFMFAMEPSA-N. The full InChI is InChI=1S/C50H90O10S10/c1-51-41-11-32-22-62-64-24-34-14-46(56-6)36(16-45(34)55-5)26-66-68-28-38-18-50(60-10)40(20-49(38)59-9)30-70-69-29-39-19-47(57-7)37(17-48(39)58-8)27-67-65-25-35-15-43(53-3)33(13-44(35)54-4)23-63-61-21-31(41)12-42(32)52-2/h31-50H,11-30H2,1-10H3/t31-,32-,33-,34-,35-,36-,37-,38+,39-,40+,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?/m0/s1.
What are the key properties of (1S,6R,9R,14R,17R,22R,25R,30R,33R,38S)-7,15,23,31,39,41,43,45,47,49-decamethoxy-3,4,11,12,19,20,27,28,35,36-decathiahexacyclo[36.2.2.26,9.214,17.222,25.230,33]pentacontane?
(1S,6R,9R,14R,17R,22R,25R,30R,33R,38S)-7,15,23,31,39,41,43,45,47,49-decamethoxy-3,4,11,12,19,20,27,28,35,36-decathiahexacyclo[36.2.2.26,9.214,17.222,25.230,33]pentacontane has a molecular weight of 1171.93 g/mol, XLogP of 12.19, 10 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,9R,14R,17R,22R,25R,30R,33R,38S)-7,15,23,31,39,41,43,45,47,49-decamethoxy-3,4,11,12,19,20,27,28,35,36-decathiahexacyclo[36.2.2.26,9.214,17.222,25.230,33]pentacontane is sourced from PubChem (CID 139292237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).