4,19,35,41-tetrapropoxy-2,7,12,17,22,27-hexathiaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18(36),19,21(35),23,25,28,31,33-octadecaene

C48H48O4S6 — CID 166445905

IUPAC4,19,35,41-tetrapropoxy-2,7,12,17,22,27-hexathiaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18(36),19,21(35),23,25,28,31,33-octadecaene
SMILESCCCOc1cc2c(OCCC)cc1Sc1ccc(cc1)Sc1ccc(cc1)Sc1cc(OCCC)c(cc1OCCC)Sc1ccc(cc1)Sc1ccc(cc1)S2
InChIInChI=1S/C48H48O4S6/c1-5-25-49-41-29-46-42(50-26-6-2)30-45(41)55-37-17-9-33(10-18-37)53-35-13-21-39(22-14-35)57-47-31-44(52-28-8-4)48(32-43(47)51-27-7-3)58-40-23-15-36(16-24-40)54-34-11-19-38(56-46)20-12-34/h9-24,29-32H,5-8,25-28H2,1-4H3
InChIKeyNURICPPFDNFWAP-UHFFFAOYSA-N
MW881.31 g/mol
LogP16.06
Rot. Bonds12

About 4,19,35,41-tetrapropoxy-2,7,12,17,22,27-hexathiaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18(36),19,21(35),23,25,28,31,33-octadecaene

4,19,35,41-tetrapropoxy-2,7,12,17,22,27-hexathiaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18(36),19,21(35),23,25,28,31,33-octadecaene (PubChem CID 166445905) has the molecular formula C48H48O4S6 and a molecular weight of 881.31 g/mol. Its IUPAC name is 4,19,35,41-tetrapropoxy-2,7,12,17,22,27-hexathiaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18(36),19,21(35),23,25,28,31,33-octadecaene.

Molecular Properties

Compound Name4,19,35,41-tetrapropoxy-2,7,12,17,22,27-hexathiaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18(36),19,21(35),23,25,28,31,33-octadecaene
PubChem CID166445905
Molecular FormulaC48H48O4S6
Molecular Weight881.31 g/mol
Exact Mass880.19
IUPAC Name4,19,35,41-tetrapropoxy-2,7,12,17,22,27-hexathiaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18(36),19,21(35),23,25,28,31,33-octadecaene
SMILESCCCOc1cc2c(OCCC)cc1Sc1ccc(cc1)Sc1ccc(cc1)Sc1cc(OCCC)c(cc1OCCC)Sc1ccc(cc1)Sc1ccc(cc1)S2
InChIInChI=1S/C48H48O4S6/c1-5-25-49-41-29-46-42(50-26-6-2)30-45(41)55-37-17-9-33(10-18-37)53-35-13-21-39(22-14-35)57-47-31-44(52-28-8-4)48(32-43(47)51-27-7-3)58-40-23-15-36(16-24-40)54-34-11-19-38(56-46)20-12-34/h9-24,29-32H,5-8,25-28H2,1-4H3
InChIKeyNURICPPFDNFWAP-UHFFFAOYSA-N
XLogP16.06
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.31
LogP ≤ 516.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4,19,35,41-tetrapropoxy-2,7,12,17,22,27-hexathiaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18(36),19,21(35),23,25,28,31,33-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,19,35,41-tetrapropoxy-2,7,12,17,22,27-hexathiaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18(36),19,21(35),23,25,28,31,33-octadecaene?
The IUPAC name of 4,19,35,41-tetrapropoxy-2,7,12,17,22,27-hexathiaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18(36),19,21(35),23,25,28,31,33-octadecaene (CID 166445905) is 4,19,35,41-tetrapropoxy-2,7,12,17,22,27-hexathiaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18(36),19,21(35),23,25,28,31,33-octadecaene.
What is the SMILES notation for 4,19,35,41-tetrapropoxy-2,7,12,17,22,27-hexathiaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18(36),19,21(35),23,25,28,31,33-octadecaene?
The canonical SMILES for 4,19,35,41-tetrapropoxy-2,7,12,17,22,27-hexathiaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18(36),19,21(35),23,25,28,31,33-octadecaene is CCCOc1cc2c(OCCC)cc1Sc1ccc(cc1)Sc1ccc(cc1)Sc1cc(OCCC)c(cc1OCCC)Sc1ccc(cc1)Sc1ccc(cc1)S2.
What is the InChIKey of 4,19,35,41-tetrapropoxy-2,7,12,17,22,27-hexathiaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18(36),19,21(35),23,25,28,31,33-octadecaene?
The InChIKey is NURICPPFDNFWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48O4S6/c1-5-25-49-41-29-46-42(50-26-6-2)30-45(41)55-37-17-9-33(10-18-37)53-35-13-21-39(22-14-35)57-47-31-44(52-28-8-4)48(32-43(47)51-27-7-3)58-40-23-15-36(16-24-40)54-34-11-19-38(56-46)20-12-34/h9-24,29-32H,5-8,25-28H2,1-4H3.
What are the key properties of 4,19,35,41-tetrapropoxy-2,7,12,17,22,27-hexathiaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18(36),19,21(35),23,25,28,31,33-octadecaene?
4,19,35,41-tetrapropoxy-2,7,12,17,22,27-hexathiaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18(36),19,21(35),23,25,28,31,33-octadecaene has a molecular weight of 881.31 g/mol, XLogP of 16.06, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,19,35,41-tetrapropoxy-2,7,12,17,22,27-hexathiaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18(36),19,21(35),23,25,28,31,33-octadecaene is sourced from PubChem (CID 166445905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).