3,16-dioxa-9,10-dithia-6,13-diazahexacyclo[16.15.7.124,28.135,39.02,30.017,22]dotetraconta-1(33),2(30),17(22),18,20,24,27,31,35,38-decaene-5,14,26,37,41,42-hexone

C36H32N2O8S2 — CID 102016528

IUPAC3,16-dioxa-9,10-dithia-6,13-diazahexacyclo[16.15.7.124,28.135,39.02,30.017,22]dotetraconta-1(33),2(30),17(22),18,20,24,27,31,35,38-decaene-5,14,26,37,41,42-hexone
SMILESO=C1C=C2Cc3cccc4c3OCC(=O)NCCSSCCNC(=O)COc3c(cccc3CC3=CC(=O)C=C(C4)C3=O)CC(=C1)C2=O
InChIInChI=1S/C36H32N2O8S2/c39-29-15-25-11-21-3-1-4-22-12-26-16-30(40)18-28(34(26)44)14-24-6-2-5-23(13-27(17-29)33(25)43)36(24)46-20-32(42)38-8-10-48-47-9-7-37-31(41)19-45-35(21)22/h1-6,15-18H,7-14,19-20H2,(H,37,41)(H,38,42)
InChIKeyKRPBAFJQPCPJTD-UHFFFAOYSA-N
MW684.79 g/mol
LogP2.96
Rot. Bonds

About 3,16-dioxa-9,10-dithia-6,13-diazahexacyclo[16.15.7.124,28.135,39.02,30.017,22]dotetraconta-1(33),2(30),17(22),18,20,24,27,31,35,38-decaene-5,14,26,37,41,42-hexone

3,16-dioxa-9,10-dithia-6,13-diazahexacyclo[16.15.7.124,28.135,39.02,30.017,22]dotetraconta-1(33),2(30),17(22),18,20,24,27,31,35,38-decaene-5,14,26,37,41,42-hexone (PubChem CID 102016528) has the molecular formula C36H32N2O8S2 and a molecular weight of 684.79 g/mol. Its IUPAC name is 3,16-dioxa-9,10-dithia-6,13-diazahexacyclo[16.15.7.124,28.135,39.02,30.017,22]dotetraconta-1(33),2(30),17(22),18,20,24,27,31,35,38-decaene-5,14,26,37,41,42-hexone.

Molecular Properties

Compound Name3,16-dioxa-9,10-dithia-6,13-diazahexacyclo[16.15.7.124,28.135,39.02,30.017,22]dotetraconta-1(33),2(30),17(22),18,20,24,27,31,35,38-decaene-5,14,26,37,41,42-hexone
PubChem CID102016528
Molecular FormulaC36H32N2O8S2
Molecular Weight684.79 g/mol
Exact Mass684.16
IUPAC Name3,16-dioxa-9,10-dithia-6,13-diazahexacyclo[16.15.7.124,28.135,39.02,30.017,22]dotetraconta-1(33),2(30),17(22),18,20,24,27,31,35,38-decaene-5,14,26,37,41,42-hexone
SMILESO=C1C=C2Cc3cccc4c3OCC(=O)NCCSSCCNC(=O)COc3c(cccc3CC3=CC(=O)C=C(C4)C3=O)CC(=C1)C2=O
InChIInChI=1S/C36H32N2O8S2/c39-29-15-25-11-21-3-1-4-22-12-26-16-30(40)18-28(34(26)44)14-24-6-2-5-23(13-27(17-29)33(25)43)36(24)46-20-32(42)38-8-10-48-47-9-7-37-31(41)19-45-35(21)22/h1-6,15-18H,7-14,19-20H2,(H,37,41)(H,38,42)
InChIKeyKRPBAFJQPCPJTD-UHFFFAOYSA-N
XLogP2.96
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.79
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 3,16-dioxa-9,10-dithia-6,13-diazahexacyclo[16.15.7.124,28.135,39.02,30.017,22]dotetraconta-1(33),2(30),17(22),18,20,24,27,31,35,38-decaene-5,14,26,37,41,42-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,16-dioxa-9,10-dithia-6,13-diazahexacyclo[16.15.7.124,28.135,39.02,30.017,22]dotetraconta-1(33),2(30),17(22),18,20,24,27,31,35,38-decaene-5,14,26,37,41,42-hexone?
The IUPAC name of 3,16-dioxa-9,10-dithia-6,13-diazahexacyclo[16.15.7.124,28.135,39.02,30.017,22]dotetraconta-1(33),2(30),17(22),18,20,24,27,31,35,38-decaene-5,14,26,37,41,42-hexone (CID 102016528) is 3,16-dioxa-9,10-dithia-6,13-diazahexacyclo[16.15.7.124,28.135,39.02,30.017,22]dotetraconta-1(33),2(30),17(22),18,20,24,27,31,35,38-decaene-5,14,26,37,41,42-hexone.
What is the SMILES notation for 3,16-dioxa-9,10-dithia-6,13-diazahexacyclo[16.15.7.124,28.135,39.02,30.017,22]dotetraconta-1(33),2(30),17(22),18,20,24,27,31,35,38-decaene-5,14,26,37,41,42-hexone?
The canonical SMILES for 3,16-dioxa-9,10-dithia-6,13-diazahexacyclo[16.15.7.124,28.135,39.02,30.017,22]dotetraconta-1(33),2(30),17(22),18,20,24,27,31,35,38-decaene-5,14,26,37,41,42-hexone is O=C1C=C2Cc3cccc4c3OCC(=O)NCCSSCCNC(=O)COc3c(cccc3CC3=CC(=O)C=C(C4)C3=O)CC(=C1)C2=O.
What is the InChIKey of 3,16-dioxa-9,10-dithia-6,13-diazahexacyclo[16.15.7.124,28.135,39.02,30.017,22]dotetraconta-1(33),2(30),17(22),18,20,24,27,31,35,38-decaene-5,14,26,37,41,42-hexone?
The InChIKey is KRPBAFJQPCPJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N2O8S2/c39-29-15-25-11-21-3-1-4-22-12-26-16-30(40)18-28(34(26)44)14-24-6-2-5-23(13-27(17-29)33(25)43)36(24)46-20-32(42)38-8-10-48-47-9-7-37-31(41)19-45-35(21)22/h1-6,15-18H,7-14,19-20H2,(H,37,41)(H,38,42).
What are the key properties of 3,16-dioxa-9,10-dithia-6,13-diazahexacyclo[16.15.7.124,28.135,39.02,30.017,22]dotetraconta-1(33),2(30),17(22),18,20,24,27,31,35,38-decaene-5,14,26,37,41,42-hexone?
3,16-dioxa-9,10-dithia-6,13-diazahexacyclo[16.15.7.124,28.135,39.02,30.017,22]dotetraconta-1(33),2(30),17(22),18,20,24,27,31,35,38-decaene-5,14,26,37,41,42-hexone has a molecular weight of 684.79 g/mol, XLogP of 2.96, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,16-dioxa-9,10-dithia-6,13-diazahexacyclo[16.15.7.124,28.135,39.02,30.017,22]dotetraconta-1(33),2(30),17(22),18,20,24,27,31,35,38-decaene-5,14,26,37,41,42-hexone is sourced from PubChem (CID 102016528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).