3,9,20,26-tetratert-butyl-13,16,30,33-tetraoxa-6,23,35,36-tetrathiaheptacyclo[26.6.1.111,18.05,34.07,12.017,22.024,29]hexatriaconta-1(34),2,4,7,9,11,17,19,21,24,26,28-dodecaene-14,31-dione

C44H48O6S4 — CID 11285817

IUPAC3,9,20,26-tetratert-butyl-13,16,30,33-tetraoxa-6,23,35,36-tetrathiaheptacyclo[26.6.1.111,18.05,34.07,12.017,22.024,29]hexatriaconta-1(34),2,4,7,9,11,17,19,21,24,26,28-dodecaene-14,31-dione
SMILESCC(C)(C)c1cc2c3c(c1)Sc1cc(C(C)(C)C)cc4c1OC(=O)COc1c(cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OC(=O)CO3)S2)S4
InChIInChI=1S/C44H48O6S4/c1-41(2,3)23-13-27-37-29(15-23)53-33-19-26(44(10,11)12)18-32-40(33)50-36(46)22-48-38-28(52-32)14-24(42(4,5)6)16-30(38)54-34-20-25(43(7,8)9)17-31(51-27)39(34)49-35(45)21-47-37/h13-20H,21-22H2,1-12H3
InChIKeyNRAZNXFRDCPBGX-UHFFFAOYSA-N
MW801.13 g/mol
LogP12.39
Rot. Bonds

About 3,9,20,26-tetratert-butyl-13,16,30,33-tetraoxa-6,23,35,36-tetrathiaheptacyclo[26.6.1.111,18.05,34.07,12.017,22.024,29]hexatriaconta-1(34),2,4,7,9,11,17,19,21,24,26,28-dodecaene-14,31-dione

3,9,20,26-tetratert-butyl-13,16,30,33-tetraoxa-6,23,35,36-tetrathiaheptacyclo[26.6.1.111,18.05,34.07,12.017,22.024,29]hexatriaconta-1(34),2,4,7,9,11,17,19,21,24,26,28-dodecaene-14,31-dione (PubChem CID 11285817) has the molecular formula C44H48O6S4 and a molecular weight of 801.13 g/mol. Its IUPAC name is 3,9,20,26-tetratert-butyl-13,16,30,33-tetraoxa-6,23,35,36-tetrathiaheptacyclo[26.6.1.111,18.05,34.07,12.017,22.024,29]hexatriaconta-1(34),2,4,7,9,11,17,19,21,24,26,28-dodecaene-14,31-dione.

Molecular Properties

Compound Name3,9,20,26-tetratert-butyl-13,16,30,33-tetraoxa-6,23,35,36-tetrathiaheptacyclo[26.6.1.111,18.05,34.07,12.017,22.024,29]hexatriaconta-1(34),2,4,7,9,11,17,19,21,24,26,28-dodecaene-14,31-dione
PubChem CID11285817
Molecular FormulaC44H48O6S4
Molecular Weight801.13 g/mol
Exact Mass800.23
IUPAC Name3,9,20,26-tetratert-butyl-13,16,30,33-tetraoxa-6,23,35,36-tetrathiaheptacyclo[26.6.1.111,18.05,34.07,12.017,22.024,29]hexatriaconta-1(34),2,4,7,9,11,17,19,21,24,26,28-dodecaene-14,31-dione
SMILESCC(C)(C)c1cc2c3c(c1)Sc1cc(C(C)(C)C)cc4c1OC(=O)COc1c(cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OC(=O)CO3)S2)S4
InChIInChI=1S/C44H48O6S4/c1-41(2,3)23-13-27-37-29(15-23)53-33-19-26(44(10,11)12)18-32-40(33)50-36(46)22-48-38-28(52-32)14-24(42(4,5)6)16-30(38)54-34-20-25(43(7,8)9)17-31(51-27)39(34)49-35(45)21-47-37/h13-20H,21-22H2,1-12H3
InChIKeyNRAZNXFRDCPBGX-UHFFFAOYSA-N
XLogP12.39
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.13
LogP ≤ 512.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3,9,20,26-tetratert-butyl-13,16,30,33-tetraoxa-6,23,35,36-tetrathiaheptacyclo[26.6.1.111,18.05,34.07,12.017,22.024,29]hexatriaconta-1(34),2,4,7,9,11,17,19,21,24,26,28-dodecaene-14,31-dione with MolForge

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Related Compounds

2,2',2'',2'''-((15,35,55,75-Tetra-tert-butyl-2,4,6,8-tetrathia-1,3,5,7(1,3)-tetrabenzenacyclooctaphane-12,32,52,72-tetrayl)tetrakis(oxy))tetraacetic acid
CID 15423759
2-[[5,11,17,23-Tetratert-butyl-27-(carboxymethoxy)-26,28-dihydroxy-2,8,14,20-tetraoxo-2lambda4,8lambda4,14lambda4,20lambda4-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetic acid
CID 46233138
2-[[5,11,17,23-Tetratert-butyl-27-(1-carboxyethoxy)-26,28-dihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]propanoic acid
CID 46233139
Ethyl 2-[2-[2-(2-ethoxy-2-oxoethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate
CID 168287017
Ethyl 2-[2-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate
CID 168288312
15,35,55,75-Tetra-tert-butyl-12,32,52,72-tetramethoxy-2,4,6,8-tetrathia-1,3,5,7(1,3)-tetrabenzenacyclooctaphane
CID 5242700
Agn-PC-0LP4U9
CID 5248766
3,9,29,35-Tetratert-butyl-13,16,19,22,25,39,42,45,48,51-decaoxa-6,32,53,54-tetrathiaheptacyclo[35.15.1.111,27.05,52.07,12.026,31.033,38]tetrapentaconta-1,3,5(52),7(12),8,10,26(31),27,29,33(38),34,36-dodecaene
CID 5249687
19,25,45,51-Tetratert-butyl-3,6,9,12,15,29,32,35,38,41-decaoxa-22,48,53,54-tetrathiaheptacyclo[25.25.1.117,43.02,49.016,21.023,28.042,47]tetrapentaconta-1,16(21),17,19,23(28),24,26,42,44,46,49,51-dodecaene
CID 5249689
Ethyl 2-[[19,25,31,36-tetratert-butyl-41-(2-ethoxy-2-oxoethoxy)-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]acetate
CID 11274725
19,25,31,36-Tetratert-butyl-40,41-bis(phenylmethoxy)-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,16,18,20,23(41),24,26,29,31,34,36,38(40)-dodecaene
CID 11389127
22,28,34,39-Tetratert-butyl-3,6,9,12,15,18-hexaoxa-25,31,36,42-tetrathiahexacyclo[18.15.7.126,30.137,41.02,32.019,24]tetratetraconta-1,19,21,23,26(44),27,29,32,34,37,39,41(43)-dodecaene-43,44-diol
CID 11434531

Frequently Asked Questions

What is the IUPAC name of 3,9,20,26-tetratert-butyl-13,16,30,33-tetraoxa-6,23,35,36-tetrathiaheptacyclo[26.6.1.111,18.05,34.07,12.017,22.024,29]hexatriaconta-1(34),2,4,7,9,11,17,19,21,24,26,28-dodecaene-14,31-dione?
The IUPAC name of 3,9,20,26-tetratert-butyl-13,16,30,33-tetraoxa-6,23,35,36-tetrathiaheptacyclo[26.6.1.111,18.05,34.07,12.017,22.024,29]hexatriaconta-1(34),2,4,7,9,11,17,19,21,24,26,28-dodecaene-14,31-dione (CID 11285817) is 3,9,20,26-tetratert-butyl-13,16,30,33-tetraoxa-6,23,35,36-tetrathiaheptacyclo[26.6.1.111,18.05,34.07,12.017,22.024,29]hexatriaconta-1(34),2,4,7,9,11,17,19,21,24,26,28-dodecaene-14,31-dione.
What is the SMILES notation for 3,9,20,26-tetratert-butyl-13,16,30,33-tetraoxa-6,23,35,36-tetrathiaheptacyclo[26.6.1.111,18.05,34.07,12.017,22.024,29]hexatriaconta-1(34),2,4,7,9,11,17,19,21,24,26,28-dodecaene-14,31-dione?
The canonical SMILES for 3,9,20,26-tetratert-butyl-13,16,30,33-tetraoxa-6,23,35,36-tetrathiaheptacyclo[26.6.1.111,18.05,34.07,12.017,22.024,29]hexatriaconta-1(34),2,4,7,9,11,17,19,21,24,26,28-dodecaene-14,31-dione is CC(C)(C)c1cc2c3c(c1)Sc1cc(C(C)(C)C)cc4c1OC(=O)COc1c(cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OC(=O)CO3)S2)S4.
What is the InChIKey of 3,9,20,26-tetratert-butyl-13,16,30,33-tetraoxa-6,23,35,36-tetrathiaheptacyclo[26.6.1.111,18.05,34.07,12.017,22.024,29]hexatriaconta-1(34),2,4,7,9,11,17,19,21,24,26,28-dodecaene-14,31-dione?
The InChIKey is NRAZNXFRDCPBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48O6S4/c1-41(2,3)23-13-27-37-29(15-23)53-33-19-26(44(10,11)12)18-32-40(33)50-36(46)22-48-38-28(52-32)14-24(42(4,5)6)16-30(38)54-34-20-25(43(7,8)9)17-31(51-27)39(34)49-35(45)21-47-37/h13-20H,21-22H2,1-12H3.
What are the key properties of 3,9,20,26-tetratert-butyl-13,16,30,33-tetraoxa-6,23,35,36-tetrathiaheptacyclo[26.6.1.111,18.05,34.07,12.017,22.024,29]hexatriaconta-1(34),2,4,7,9,11,17,19,21,24,26,28-dodecaene-14,31-dione?
3,9,20,26-tetratert-butyl-13,16,30,33-tetraoxa-6,23,35,36-tetrathiaheptacyclo[26.6.1.111,18.05,34.07,12.017,22.024,29]hexatriaconta-1(34),2,4,7,9,11,17,19,21,24,26,28-dodecaene-14,31-dione has a molecular weight of 801.13 g/mol, XLogP of 12.39, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9,20,26-tetratert-butyl-13,16,30,33-tetraoxa-6,23,35,36-tetrathiaheptacyclo[26.6.1.111,18.05,34.07,12.017,22.024,29]hexatriaconta-1(34),2,4,7,9,11,17,19,21,24,26,28-dodecaene-14,31-dione is sourced from PubChem (CID 11285817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).