18,27-dioxa-12,33-dithiaheptacyclo[33.2.2.27,10.214,17.228,31.12,6.020,25]hexatetraconta-1(37),2(46),3,5,7(45),8,10(44),14(43),15,17(42),20,22,24,28,30,35,38,40-octadecaene-46-carbonyl chloride

C43H35ClO3S2 — CID 10327369

IUPAC18,27-dioxa-12,33-dithiaheptacyclo[33.2.2.27,10.214,17.228,31.12,6.020,25]hexatetraconta-1(37),2(46),3,5,7(45),8,10(44),14(43),15,17(42),20,22,24,28,30,35,38,40-octadecaene-46-carbonyl chloride
SMILESO=C(Cl)c1c2cccc1-c1ccc(cc1)CSCc1ccc(cc1)OCc1ccccc1COc1ccc(cc1)CSCc1ccc-2cc1
InChIInChI=1S/C43H35ClO3S2/c44-43(45)42-40-6-3-7-41(42)35-18-10-31(11-19-35)27-49-29-33-14-22-39(23-15-33)47-25-37-5-2-1-4-36(37)24-46-38-20-12-32(13-21-38)28-48-26-30-8-16-34(40)17-9-30/h1-23H,24-29H2
InChIKeyVAEJUWDZJJVHGE-UHFFFAOYSA-N
MW699.34 g/mol
LogP11.74
Rot. Bonds1

About 18,27-dioxa-12,33-dithiaheptacyclo[33.2.2.27,10.214,17.228,31.12,6.020,25]hexatetraconta-1(37),2(46),3,5,7(45),8,10(44),14(43),15,17(42),20,22,24,28,30,35,38,40-octadecaene-46-carbonyl chloride

18,27-dioxa-12,33-dithiaheptacyclo[33.2.2.27,10.214,17.228,31.12,6.020,25]hexatetraconta-1(37),2(46),3,5,7(45),8,10(44),14(43),15,17(42),20,22,24,28,30,35,38,40-octadecaene-46-carbonyl chloride (PubChem CID 10327369) has the molecular formula C43H35ClO3S2 and a molecular weight of 699.34 g/mol. Its IUPAC name is 18,27-dioxa-12,33-dithiaheptacyclo[33.2.2.27,10.214,17.228,31.12,6.020,25]hexatetraconta-1(37),2(46),3,5,7(45),8,10(44),14(43),15,17(42),20,22,24,28,30,35,38,40-octadecaene-46-carbonyl chloride.

Molecular Properties

Compound Name18,27-dioxa-12,33-dithiaheptacyclo[33.2.2.27,10.214,17.228,31.12,6.020,25]hexatetraconta-1(37),2(46),3,5,7(45),8,10(44),14(43),15,17(42),20,22,24,28,30,35,38,40-octadecaene-46-carbonyl chloride
PubChem CID10327369
Molecular FormulaC43H35ClO3S2
Molecular Weight699.34 g/mol
Exact Mass698.17
IUPAC Name18,27-dioxa-12,33-dithiaheptacyclo[33.2.2.27,10.214,17.228,31.12,6.020,25]hexatetraconta-1(37),2(46),3,5,7(45),8,10(44),14(43),15,17(42),20,22,24,28,30,35,38,40-octadecaene-46-carbonyl chloride
SMILESO=C(Cl)c1c2cccc1-c1ccc(cc1)CSCc1ccc(cc1)OCc1ccccc1COc1ccc(cc1)CSCc1ccc-2cc1
InChIInChI=1S/C43H35ClO3S2/c44-43(45)42-40-6-3-7-41(42)35-18-10-31(11-19-35)27-49-29-33-14-22-39(23-15-33)47-25-37-5-2-1-4-36(37)24-46-38-20-12-32(13-21-38)28-48-26-30-8-16-34(40)17-9-30/h1-23H,24-29H2
InChIKeyVAEJUWDZJJVHGE-UHFFFAOYSA-N
XLogP11.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.34
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 18,27-dioxa-12,33-dithiaheptacyclo[33.2.2.27,10.214,17.228,31.12,6.020,25]hexatetraconta-1(37),2(46),3,5,7(45),8,10(44),14(43),15,17(42),20,22,24,28,30,35,38,40-octadecaene-46-carbonyl chloride with MolForge

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

Launch Full Analysis

Related Compounds

18,25-dioxa-12,31-dithiaheptacyclo[31.2.2.27,10.214,17.220,23.226,29.12,6]hexatetraconta-1(35),2(46),3,5,7(45),8,10(44),14(43),15,17(42),20,22,26,28,33,36,38,40-octadecaene-46-carboxylic acid
CID 10747103
CID 10258615
CID 10258615
3,10,18,25-tetrathiaheptacyclo[14.14.6.25,8.220,23.232,35.012,36.027,31]dotetraconta-1(31),5,7,12(36),13,15,20,22,27,29,32(38),33,35(37),39,41-pentadecaene
CID 10461513
CID 166096858
CID 166096858
2,2-dimethyl-7,16-dioxatetracyclo[15.2.2.23,6.09,14]tricosa-1(19),3(23),4,6(22),9,11,13,17,20-nonaene
CID 90716071
12,19,34,41-tetrathianonacyclo[40.2.2.28,11.214,17.220,23.230,33.236,39.02,7.024,29]hexapentaconta-1(44),2,4,6,8(56),9,11(55),14(54),15,17(53),20(52),21,23(51),24,26,28,30,32,36,38,42,45,47,49-tetracosaene
CID 102213835
4-(2-phenylphenyl)benzoyl chloride
CID 141290738
4,19-dioxa-7,16,27,36-tetrathia-3,20-diazaheptacyclo[36.2.2.222,25.12,5.118,21.09,14.029,34]hexatetraconta-1(41),2,5(46),9,11,13,18(45),20,22(44),23,25(43),29,31,33,38(42),39-hexadecaene
CID 10532559
3-(1H-isochromen-3-yl)-1H-isochromene
CID 173011945
CID 138984815
CID 138984815
2-formyl-6-phenylbenzoic acid
CID 18003803
18-methoxy-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(16),5(18),6,8,13(17),14-hexaene
CID 11289650

Frequently Asked Questions

What is the IUPAC name of 18,27-dioxa-12,33-dithiaheptacyclo[33.2.2.27,10.214,17.228,31.12,6.020,25]hexatetraconta-1(37),2(46),3,5,7(45),8,10(44),14(43),15,17(42),20,22,24,28,30,35,38,40-octadecaene-46-carbonyl chloride?
The IUPAC name of 18,27-dioxa-12,33-dithiaheptacyclo[33.2.2.27,10.214,17.228,31.12,6.020,25]hexatetraconta-1(37),2(46),3,5,7(45),8,10(44),14(43),15,17(42),20,22,24,28,30,35,38,40-octadecaene-46-carbonyl chloride (CID 10327369) is 18,27-dioxa-12,33-dithiaheptacyclo[33.2.2.27,10.214,17.228,31.12,6.020,25]hexatetraconta-1(37),2(46),3,5,7(45),8,10(44),14(43),15,17(42),20,22,24,28,30,35,38,40-octadecaene-46-carbonyl chloride.
What is the SMILES notation for 18,27-dioxa-12,33-dithiaheptacyclo[33.2.2.27,10.214,17.228,31.12,6.020,25]hexatetraconta-1(37),2(46),3,5,7(45),8,10(44),14(43),15,17(42),20,22,24,28,30,35,38,40-octadecaene-46-carbonyl chloride?
The canonical SMILES for 18,27-dioxa-12,33-dithiaheptacyclo[33.2.2.27,10.214,17.228,31.12,6.020,25]hexatetraconta-1(37),2(46),3,5,7(45),8,10(44),14(43),15,17(42),20,22,24,28,30,35,38,40-octadecaene-46-carbonyl chloride is O=C(Cl)c1c2cccc1-c1ccc(cc1)CSCc1ccc(cc1)OCc1ccccc1COc1ccc(cc1)CSCc1ccc-2cc1.
What is the InChIKey of 18,27-dioxa-12,33-dithiaheptacyclo[33.2.2.27,10.214,17.228,31.12,6.020,25]hexatetraconta-1(37),2(46),3,5,7(45),8,10(44),14(43),15,17(42),20,22,24,28,30,35,38,40-octadecaene-46-carbonyl chloride?
The InChIKey is VAEJUWDZJJVHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35ClO3S2/c44-43(45)42-40-6-3-7-41(42)35-18-10-31(11-19-35)27-49-29-33-14-22-39(23-15-33)47-25-37-5-2-1-4-36(37)24-46-38-20-12-32(13-21-38)28-48-26-30-8-16-34(40)17-9-30/h1-23H,24-29H2.
What are the key properties of 18,27-dioxa-12,33-dithiaheptacyclo[33.2.2.27,10.214,17.228,31.12,6.020,25]hexatetraconta-1(37),2(46),3,5,7(45),8,10(44),14(43),15,17(42),20,22,24,28,30,35,38,40-octadecaene-46-carbonyl chloride?
18,27-dioxa-12,33-dithiaheptacyclo[33.2.2.27,10.214,17.228,31.12,6.020,25]hexatetraconta-1(37),2(46),3,5,7(45),8,10(44),14(43),15,17(42),20,22,24,28,30,35,38,40-octadecaene-46-carbonyl chloride has a molecular weight of 699.34 g/mol, XLogP of 11.74, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18,27-dioxa-12,33-dithiaheptacyclo[33.2.2.27,10.214,17.228,31.12,6.020,25]hexatetraconta-1(37),2(46),3,5,7(45),8,10(44),14(43),15,17(42),20,22,24,28,30,35,38,40-octadecaene-46-carbonyl chloride is sourced from PubChem (CID 10327369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).