2,3,8,9,14,15,20,21-octamethoxy-25,26-dithiaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene

C32H28O8S2 — CID 135032136

IUPAC2,3,8,9,14,15,20,21-octamethoxy-25,26-dithiaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene
SMILESCOc1cc2c3cc(OC)c(OC)c4sc5c(OC)c(OC)cc(c6cc(OC)c(OC)c7sc(c1OC)c2c76)c5c43
InChIInChI=1S/C32H28O8S2/c1-33-17-9-13-14-10-18(34-2)27(39-7)31-22(14)24-16(12-20(36-4)28(40-8)32(24)42-31)15-11-19(35-3)26(38-6)30-23(15)21(13)29(41-30)25(17)37-5/h9-12H,1-8H3/b14-13-,16-15-
InChIKeyXIWWQAPIZCOWIN-RFIZXXDFSA-N
MW604.70 g/mol
LogP8.24
Rot. Bonds8

About 2,3,8,9,14,15,20,21-octamethoxy-25,26-dithiaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene

2,3,8,9,14,15,20,21-octamethoxy-25,26-dithiaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene (PubChem CID 135032136) has the molecular formula C32H28O8S2 and a molecular weight of 604.70 g/mol. Its IUPAC name is 2,3,8,9,14,15,20,21-octamethoxy-25,26-dithiaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene.

Molecular Properties

Compound Name2,3,8,9,14,15,20,21-octamethoxy-25,26-dithiaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene
PubChem CID135032136
Molecular FormulaC32H28O8S2
Molecular Weight604.70 g/mol
Exact Mass604.12
IUPAC Name2,3,8,9,14,15,20,21-octamethoxy-25,26-dithiaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene
SMILESCOc1cc2c3cc(OC)c(OC)c4sc5c(OC)c(OC)cc(c6cc(OC)c(OC)c7sc(c1OC)c2c76)c5c43
InChIInChI=1S/C32H28O8S2/c1-33-17-9-13-14-10-18(34-2)27(39-7)31-22(14)24-16(12-20(36-4)28(40-8)32(24)42-31)15-11-19(35-3)26(38-6)30-23(15)21(13)29(41-30)25(17)37-5/h9-12H,1-8H3/b14-13-,16-15-
InChIKeyXIWWQAPIZCOWIN-RFIZXXDFSA-N
XLogP8.24
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.70
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2,3,8,9,14,15,20,21-octamethoxy-25,26-dithiaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,8,9,14,15,20,21-octamethoxy-25,26-dithiaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene?
The IUPAC name of 2,3,8,9,14,15,20,21-octamethoxy-25,26-dithiaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene (CID 135032136) is 2,3,8,9,14,15,20,21-octamethoxy-25,26-dithiaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene.
What is the SMILES notation for 2,3,8,9,14,15,20,21-octamethoxy-25,26-dithiaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene?
The canonical SMILES for 2,3,8,9,14,15,20,21-octamethoxy-25,26-dithiaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene is COc1cc2c3cc(OC)c(OC)c4sc5c(OC)c(OC)cc(c6cc(OC)c(OC)c7sc(c1OC)c2c76)c5c43.
What is the InChIKey of 2,3,8,9,14,15,20,21-octamethoxy-25,26-dithiaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene?
The InChIKey is XIWWQAPIZCOWIN-RFIZXXDFSA-N. The full InChI is InChI=1S/C32H28O8S2/c1-33-17-9-13-14-10-18(34-2)27(39-7)31-22(14)24-16(12-20(36-4)28(40-8)32(24)42-31)15-11-19(35-3)26(38-6)30-23(15)21(13)29(41-30)25(17)37-5/h9-12H,1-8H3/b14-13-,16-15-.
What are the key properties of 2,3,8,9,14,15,20,21-octamethoxy-25,26-dithiaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene?
2,3,8,9,14,15,20,21-octamethoxy-25,26-dithiaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene has a molecular weight of 604.70 g/mol, XLogP of 8.24, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,8,9,14,15,20,21-octamethoxy-25,26-dithiaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene is sourced from PubChem (CID 135032136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).