7,8,13,14,25,26,31,32-octadodecoxy-18,36-dithianonacyclo[19.15.0.03,19.04,17.05,10.011,16.022,35.023,28.029,34]hexatriaconta-1(21),2,4(17),5,7,9,11,13,15,19,22(35),23,25,27,29,31,33-heptadecaene

C130H210O8S2 — CID 101479939

IUPAC7,8,13,14,25,26,31,32-octadodecoxy-18,36-dithianonacyclo[19.15.0.03,19.04,17.05,10.011,16.022,35.023,28.029,34]hexatriaconta-1(21),2,4(17),5,7,9,11,13,15,19,22(35),23,25,27,29,31,33-heptadecaene
SMILESCCCCCCCCCCCCOc1cc2c3cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)cc3c3c4cc5sc6c7cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)cc7c7cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)cc7c6c5cc4sc3c2cc1OCCCCCCCCCCCC
InChIInChI=1S/C130H210O8S2/c1-9-17-25-33-41-49-57-65-73-81-89-131-117-97-107-109-99-119(133-91-83-75-67-59-51-43-35-27-19-11-3)123(137-95-87-79-71-63-55-47-39-31-23-15-7)103-113(109)129-127(111(107)101-121(117)135-93-85-77-69-61-53-45-37-29-21-13-5)115-105-126-116(106-125(115)139-129)128-112-102-122(136-94-86-78-70-62-54-46-38-30-22-14-6)118(132-90-82-74-66-58-50-42-34-26-18-10-2)98-108(112)110-100-120(134-92-84-76-68-60-52-44-36-28-20-12-4)124(104-114(110)130(128)140-126)138-96-88-80-72-64-56-48-40-32-24-16-8/h97-106H,9-96H2,1-8H3
InChIKeyLVEYHHVVAHEPBC-UHFFFAOYSA-N
MW1965.24 g/mol
LogP45.43
Rot. Bonds96

About 7,8,13,14,25,26,31,32-octadodecoxy-18,36-dithianonacyclo[19.15.0.03,19.04,17.05,10.011,16.022,35.023,28.029,34]hexatriaconta-1(21),2,4(17),5,7,9,11,13,15,19,22(35),23,25,27,29,31,33-heptadecaene

7,8,13,14,25,26,31,32-octadodecoxy-18,36-dithianonacyclo[19.15.0.03,19.04,17.05,10.011,16.022,35.023,28.029,34]hexatriaconta-1(21),2,4(17),5,7,9,11,13,15,19,22(35),23,25,27,29,31,33-heptadecaene (PubChem CID 101479939) has the molecular formula C130H210O8S2 and a molecular weight of 1965.24 g/mol. Its IUPAC name is 7,8,13,14,25,26,31,32-octadodecoxy-18,36-dithianonacyclo[19.15.0.03,19.04,17.05,10.011,16.022,35.023,28.029,34]hexatriaconta-1(21),2,4(17),5,7,9,11,13,15,19,22(35),23,25,27,29,31,33-heptadecaene.

Molecular Properties

Compound Name7,8,13,14,25,26,31,32-octadodecoxy-18,36-dithianonacyclo[19.15.0.03,19.04,17.05,10.011,16.022,35.023,28.029,34]hexatriaconta-1(21),2,4(17),5,7,9,11,13,15,19,22(35),23,25,27,29,31,33-heptadecaene
PubChem CID101479939
Molecular FormulaC130H210O8S2
Molecular Weight1965.24 g/mol
Exact Mass1963.55
IUPAC Name7,8,13,14,25,26,31,32-octadodecoxy-18,36-dithianonacyclo[19.15.0.03,19.04,17.05,10.011,16.022,35.023,28.029,34]hexatriaconta-1(21),2,4(17),5,7,9,11,13,15,19,22(35),23,25,27,29,31,33-heptadecaene
SMILESCCCCCCCCCCCCOc1cc2c3cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)cc3c3c4cc5sc6c7cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)cc7c7cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)cc7c6c5cc4sc3c2cc1OCCCCCCCCCCCC
InChIInChI=1S/C130H210O8S2/c1-9-17-25-33-41-49-57-65-73-81-89-131-117-97-107-109-99-119(133-91-83-75-67-59-51-43-35-27-19-11-3)123(137-95-87-79-71-63-55-47-39-31-23-15-7)103-113(109)129-127(111(107)101-121(117)135-93-85-77-69-61-53-45-37-29-21-13-5)115-105-126-116(106-125(115)139-129)128-112-102-122(136-94-86-78-70-62-54-46-38-30-22-14-6)118(132-90-82-74-66-58-50-42-34-26-18-10-2)98-108(112)110-100-120(134-92-84-76-68-60-52-44-36-28-20-12-4)124(104-114(110)130(128)140-126)138-96-88-80-72-64-56-48-40-32-24-16-8/h97-106H,9-96H2,1-8H3
InChIKeyLVEYHHVVAHEPBC-UHFFFAOYSA-N
XLogP45.43
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds96
Heavy Atoms140
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001965.24
LogP ≤ 545.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,8,13,14,25,26,31,32-octadodecoxy-18,36-dithianonacyclo[19.15.0.03,19.04,17.05,10.011,16.022,35.023,28.029,34]hexatriaconta-1(21),2,4(17),5,7,9,11,13,15,19,22(35),23,25,27,29,31,33-heptadecaene with MolForge

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Related Compounds

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2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
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Frequently Asked Questions

What is the IUPAC name of 7,8,13,14,25,26,31,32-octadodecoxy-18,36-dithianonacyclo[19.15.0.03,19.04,17.05,10.011,16.022,35.023,28.029,34]hexatriaconta-1(21),2,4(17),5,7,9,11,13,15,19,22(35),23,25,27,29,31,33-heptadecaene?
The IUPAC name of 7,8,13,14,25,26,31,32-octadodecoxy-18,36-dithianonacyclo[19.15.0.03,19.04,17.05,10.011,16.022,35.023,28.029,34]hexatriaconta-1(21),2,4(17),5,7,9,11,13,15,19,22(35),23,25,27,29,31,33-heptadecaene (CID 101479939) is 7,8,13,14,25,26,31,32-octadodecoxy-18,36-dithianonacyclo[19.15.0.03,19.04,17.05,10.011,16.022,35.023,28.029,34]hexatriaconta-1(21),2,4(17),5,7,9,11,13,15,19,22(35),23,25,27,29,31,33-heptadecaene.
What is the SMILES notation for 7,8,13,14,25,26,31,32-octadodecoxy-18,36-dithianonacyclo[19.15.0.03,19.04,17.05,10.011,16.022,35.023,28.029,34]hexatriaconta-1(21),2,4(17),5,7,9,11,13,15,19,22(35),23,25,27,29,31,33-heptadecaene?
The canonical SMILES for 7,8,13,14,25,26,31,32-octadodecoxy-18,36-dithianonacyclo[19.15.0.03,19.04,17.05,10.011,16.022,35.023,28.029,34]hexatriaconta-1(21),2,4(17),5,7,9,11,13,15,19,22(35),23,25,27,29,31,33-heptadecaene is CCCCCCCCCCCCOc1cc2c3cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)cc3c3c4cc5sc6c7cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)cc7c7cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)cc7c6c5cc4sc3c2cc1OCCCCCCCCCCCC.
What is the InChIKey of 7,8,13,14,25,26,31,32-octadodecoxy-18,36-dithianonacyclo[19.15.0.03,19.04,17.05,10.011,16.022,35.023,28.029,34]hexatriaconta-1(21),2,4(17),5,7,9,11,13,15,19,22(35),23,25,27,29,31,33-heptadecaene?
The InChIKey is LVEYHHVVAHEPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C130H210O8S2/c1-9-17-25-33-41-49-57-65-73-81-89-131-117-97-107-109-99-119(133-91-83-75-67-59-51-43-35-27-19-11-3)123(137-95-87-79-71-63-55-47-39-31-23-15-7)103-113(109)129-127(111(107)101-121(117)135-93-85-77-69-61-53-45-37-29-21-13-5)115-105-126-116(106-125(115)139-129)128-112-102-122(136-94-86-78-70-62-54-46-38-30-22-14-6)118(132-90-82-74-66-58-50-42-34-26-18-10-2)98-108(112)110-100-120(134-92-84-76-68-60-52-44-36-28-20-12-4)124(104-114(110)130(128)140-126)138-96-88-80-72-64-56-48-40-32-24-16-8/h97-106H,9-96H2,1-8H3.
What are the key properties of 7,8,13,14,25,26,31,32-octadodecoxy-18,36-dithianonacyclo[19.15.0.03,19.04,17.05,10.011,16.022,35.023,28.029,34]hexatriaconta-1(21),2,4(17),5,7,9,11,13,15,19,22(35),23,25,27,29,31,33-heptadecaene?
7,8,13,14,25,26,31,32-octadodecoxy-18,36-dithianonacyclo[19.15.0.03,19.04,17.05,10.011,16.022,35.023,28.029,34]hexatriaconta-1(21),2,4(17),5,7,9,11,13,15,19,22(35),23,25,27,29,31,33-heptadecaene has a molecular weight of 1965.24 g/mol, XLogP of 45.43, 96 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,13,14,25,26,31,32-octadodecoxy-18,36-dithianonacyclo[19.15.0.03,19.04,17.05,10.011,16.022,35.023,28.029,34]hexatriaconta-1(21),2,4(17),5,7,9,11,13,15,19,22(35),23,25,27,29,31,33-heptadecaene is sourced from PubChem (CID 101479939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).