10-[[19,25,31,36-tetratert-butyl-41-(10-hydroxydecoxy)-3,9,15-trioxa-6,12,22,28,33,39-hexathiahexacyclo[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]decyl 5-(dithiolan-3-yl)pentanoate

C76H114O8S8 — CID 102170564

IUPAC10-[[19,25,31,36-tetratert-butyl-41-(10-hydroxydecoxy)-3,9,15-trioxa-6,12,22,28,33,39-hexathiahexacyclo[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]decyl 5-(dithiolan-3-yl)pentanoate
SMILESCC(C)(C)c1cc2c(OCCCCCCCCCCO)c(c1)Sc1cc(C(C)(C)C)cc3c1OCCSCCOCCSCCOc1c(cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OCCCCCCCCCCOC(=O)CCCCC1CCSS1)S3)S2
InChIInChI=1S/C76H114O8S8/c1-73(2,3)55-47-60-69(81-36-29-23-19-14-13-17-21-27-34-77)61(48-55)89-65-52-58(76(10,11)12)54-67-72(65)84-41-46-86-44-39-79-38-43-85-45-40-83-71-64(88-60)51-57(75(7,8)9)53-66(71)90-62-49-56(74(4,5)6)50-63(91-67)70(62)82-37-30-24-20-16-15-18-22-28-35-80-68(78)32-26-25-31-59-33-42-87-92-59/h47-54,59,77H,13-46H2,1-12H3
InChIKeyYEZGSKAUQIZXLY-UHFFFAOYSA-N
MW1412.28 g/mol
LogP23.30
Rot. Bonds28

About 10-[[19,25,31,36-tetratert-butyl-41-(10-hydroxydecoxy)-3,9,15-trioxa-6,12,22,28,33,39-hexathiahexacyclo[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]decyl 5-(dithiolan-3-yl)pentanoate

10-[[19,25,31,36-tetratert-butyl-41-(10-hydroxydecoxy)-3,9,15-trioxa-6,12,22,28,33,39-hexathiahexacyclo[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]decyl 5-(dithiolan-3-yl)pentanoate (PubChem CID 102170564) has the molecular formula C76H114O8S8 and a molecular weight of 1412.28 g/mol. Its IUPAC name is 10-[[19,25,31,36-tetratert-butyl-41-(10-hydroxydecoxy)-3,9,15-trioxa-6,12,22,28,33,39-hexathiahexacyclo[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]decyl 5-(dithiolan-3-yl)pentanoate.

Molecular Properties

Compound Name10-[[19,25,31,36-tetratert-butyl-41-(10-hydroxydecoxy)-3,9,15-trioxa-6,12,22,28,33,39-hexathiahexacyclo[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]decyl 5-(dithiolan-3-yl)pentanoate
PubChem CID102170564
Molecular FormulaC76H114O8S8
Molecular Weight1412.28 g/mol
Exact Mass1410.63
IUPAC Name10-[[19,25,31,36-tetratert-butyl-41-(10-hydroxydecoxy)-3,9,15-trioxa-6,12,22,28,33,39-hexathiahexacyclo[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]decyl 5-(dithiolan-3-yl)pentanoate
SMILESCC(C)(C)c1cc2c(OCCCCCCCCCCO)c(c1)Sc1cc(C(C)(C)C)cc3c1OCCSCCOCCSCCOc1c(cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OCCCCCCCCCCOC(=O)CCCCC1CCSS1)S3)S2
InChIInChI=1S/C76H114O8S8/c1-73(2,3)55-47-60-69(81-36-29-23-19-14-13-17-21-27-34-77)61(48-55)89-65-52-58(76(10,11)12)54-67-72(65)84-41-46-86-44-39-79-38-43-85-45-40-83-71-64(88-60)51-57(75(7,8)9)53-66(71)90-62-49-56(74(4,5)6)50-63(91-67)70(62)82-37-30-24-20-16-15-18-22-28-35-80-68(78)32-26-25-31-59-33-42-87-92-59/h47-54,59,77H,13-46H2,1-12H3
InChIKeyYEZGSKAUQIZXLY-UHFFFAOYSA-N
XLogP23.30
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001412.28
LogP ≤ 523.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 10-[[19,25,31,36-tetratert-butyl-41-(10-hydroxydecoxy)-3,9,15-trioxa-6,12,22,28,33,39-hexathiahexacyclo[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]decyl 5-(dithiolan-3-yl)pentanoate with MolForge

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Related Compounds

4-O-tert-butyl 1-O-[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl] butanedioate
CID 170157540
3-nonyldithiolane;propyl hexanoate
CID 174853685
2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
CID 101089258
11-[5-(dithiolan-3-yl)pentanoyloxy]undecyl 3,4,5-trihydroxybenzoate
CID 178179210
5-(dithiolan-3-yl)pentanoyloxymethyl-trimethylazanium
CID 166056741
2-(dimethylamino)ethyl 5-(dithiolan-3-yl)pentanoate
CID 73195479
3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl 5-(dithiolan-3-yl)pentanoate
CID 162665736
4-carboxy-2-hydroxyphenolate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl-trimethylazanium
CID 161079800
(2,3,4,5,6-pentafluorophenyl) 5-[(3R)-dithiolan-3-yl]pentanoate
CID 59617501
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-(dithiolan-3-yl)pentanoate
CID 102517907
[12-(dithiolan-3-yl)-8-oxododecyl] acetate
CID 58537672
2-acetyloxyethyl 4-(dithiolan-3-yl)butanoate;ethane
CID 178087575

Frequently Asked Questions

What is the IUPAC name of 10-[[19,25,31,36-tetratert-butyl-41-(10-hydroxydecoxy)-3,9,15-trioxa-6,12,22,28,33,39-hexathiahexacyclo[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]decyl 5-(dithiolan-3-yl)pentanoate?
The IUPAC name of 10-[[19,25,31,36-tetratert-butyl-41-(10-hydroxydecoxy)-3,9,15-trioxa-6,12,22,28,33,39-hexathiahexacyclo[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]decyl 5-(dithiolan-3-yl)pentanoate (CID 102170564) is 10-[[19,25,31,36-tetratert-butyl-41-(10-hydroxydecoxy)-3,9,15-trioxa-6,12,22,28,33,39-hexathiahexacyclo[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]decyl 5-(dithiolan-3-yl)pentanoate.
What is the SMILES notation for 10-[[19,25,31,36-tetratert-butyl-41-(10-hydroxydecoxy)-3,9,15-trioxa-6,12,22,28,33,39-hexathiahexacyclo[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]decyl 5-(dithiolan-3-yl)pentanoate?
The canonical SMILES for 10-[[19,25,31,36-tetratert-butyl-41-(10-hydroxydecoxy)-3,9,15-trioxa-6,12,22,28,33,39-hexathiahexacyclo[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]decyl 5-(dithiolan-3-yl)pentanoate is CC(C)(C)c1cc2c(OCCCCCCCCCCO)c(c1)Sc1cc(C(C)(C)C)cc3c1OCCSCCOCCSCCOc1c(cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OCCCCCCCCCCOC(=O)CCCCC1CCSS1)S3)S2.
What is the InChIKey of 10-[[19,25,31,36-tetratert-butyl-41-(10-hydroxydecoxy)-3,9,15-trioxa-6,12,22,28,33,39-hexathiahexacyclo[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]decyl 5-(dithiolan-3-yl)pentanoate?
The InChIKey is YEZGSKAUQIZXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H114O8S8/c1-73(2,3)55-47-60-69(81-36-29-23-19-14-13-17-21-27-34-77)61(48-55)89-65-52-58(76(10,11)12)54-67-72(65)84-41-46-86-44-39-79-38-43-85-45-40-83-71-64(88-60)51-57(75(7,8)9)53-66(71)90-62-49-56(74(4,5)6)50-63(91-67)70(62)82-37-30-24-20-16-15-18-22-28-35-80-68(78)32-26-25-31-59-33-42-87-92-59/h47-54,59,77H,13-46H2,1-12H3.
What are the key properties of 10-[[19,25,31,36-tetratert-butyl-41-(10-hydroxydecoxy)-3,9,15-trioxa-6,12,22,28,33,39-hexathiahexacyclo[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]decyl 5-(dithiolan-3-yl)pentanoate?
10-[[19,25,31,36-tetratert-butyl-41-(10-hydroxydecoxy)-3,9,15-trioxa-6,12,22,28,33,39-hexathiahexacyclo[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]decyl 5-(dithiolan-3-yl)pentanoate has a molecular weight of 1412.28 g/mol, XLogP of 23.30, 28 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[19,25,31,36-tetratert-butyl-41-(10-hydroxydecoxy)-3,9,15-trioxa-6,12,22,28,33,39-hexathiahexacyclo[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]decyl 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 102170564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).