1-[11,17,23-tri(ethanethioyl)-25,26,27,28-tetramethoxy-5-pentacyclo[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-dodecaenyl]ethanethione

C40H40O4S4 — CID 102578387

IUPAC1-[11,17,23-tri(ethanethioyl)-25,26,27,28-tetramethoxy-5-pentacyclo[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-dodecaenyl]ethanethione
SMILESCOc1c2cc(C(C)=S)cc1Cc1cc(C(C)=S)cc(c1OC)Cc1cc(C(C)=S)cc(c1OC)Cc1cc(C(C)=S)cc(c1OC)C2
InChIInChI=1S/C40H40O4S4/c1-21(45)25-9-29-17-31-11-26(22(2)46)13-33(38(31)42-6)19-35-15-28(24(4)48)16-36(40(35)44-8)20-34-14-27(23(3)47)12-32(39(34)43-7)18-30(10-25)37(29)41-5/h9-16H,17-20H2,1-8H3
InChIKeyZIECRADTPXBKIT-UHFFFAOYSA-N
MW713.02 g/mol
LogP9.35
Rot. Bonds8

About 1-[11,17,23-tri(ethanethioyl)-25,26,27,28-tetramethoxy-5-pentacyclo[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-dodecaenyl]ethanethione

1-[11,17,23-tri(ethanethioyl)-25,26,27,28-tetramethoxy-5-pentacyclo[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-dodecaenyl]ethanethione (PubChem CID 102578387) has the molecular formula C40H40O4S4 and a molecular weight of 713.02 g/mol. Its IUPAC name is 1-[11,17,23-tri(ethanethioyl)-25,26,27,28-tetramethoxy-5-pentacyclo[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-dodecaenyl]ethanethione.

Molecular Properties

Compound Name1-[11,17,23-tri(ethanethioyl)-25,26,27,28-tetramethoxy-5-pentacyclo[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-dodecaenyl]ethanethione
PubChem CID102578387
Molecular FormulaC40H40O4S4
Molecular Weight713.02 g/mol
Exact Mass712.18
IUPAC Name1-[11,17,23-tri(ethanethioyl)-25,26,27,28-tetramethoxy-5-pentacyclo[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-dodecaenyl]ethanethione
SMILESCOc1c2cc(C(C)=S)cc1Cc1cc(C(C)=S)cc(c1OC)Cc1cc(C(C)=S)cc(c1OC)Cc1cc(C(C)=S)cc(c1OC)C2
InChIInChI=1S/C40H40O4S4/c1-21(45)25-9-29-17-31-11-26(22(2)46)13-33(38(31)42-6)19-35-15-28(24(4)48)16-36(40(35)44-8)20-34-14-27(23(3)47)12-32(39(34)43-7)18-30(10-25)37(29)41-5/h9-16H,17-20H2,1-8H3
InChIKeyZIECRADTPXBKIT-UHFFFAOYSA-N
XLogP9.35
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.02
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[11,17,23-tri(ethanethioyl)-25,26,27,28-tetramethoxy-5-pentacyclo[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-dodecaenyl]ethanethione 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

5,11,17,23,29,35,41,47-octabromo-49,50,51,52,53,54,55,56-octamethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene
CID 12033615
5,11,17,23,29-pentatert-butyl-31,32,33,34,35-pentamethoxyhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene
CID 14932368
5,11,17,23,29,35,41,47-octatert-butyl-53,54,55,56-tetramethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3(56),4,6,9(55),10,12,15,17,19(54),21,23,25(53),27,29,31(52),33,35,37(51),39(50),40,42,45(49),46-tetracosaene-49,50,51,52-tetrol
CID 10102968
5,11,17,23,29,35,41,47-octatert-butyl-50,52,53,54,55,56-hexamethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3(56),4,6,9(55),10,12,15,17,19(54),21,23,25(53),27,29,31(52),33,35,37(51),39(50),40,42,45(49),46-tetracosaene-49,51-diol
CID 10748996
trimethyl-[[25,26,27,28-tetramethoxy-11,17,23-tris[(trimethylazaniumyl)methyl]-5-pentacyclo[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-dodecaenyl]methyl]azanium
CID 11286035
5,13,19,27-tetratert-butyl-29,30,31,32-tetramethoxypentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(28),3,5,7(32),11(31),12,14,17,19,21(30),25(29),26-dodecaene
CID 10676603
1,2,3,6,7,8-hexamethoxy-9,10-dihydroanthracene
CID 126606780
25-methoxy-26,27,28-tripentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17,23-tetramine
CID 24814575
5,11,17,23-tetratert-butyl-29-methoxy-1-methyl-1-silaheptacyclo[13.11.1.13,25.19,13.02,7.019,27.021,26]nonacosa-2(7),3,5,9,11,13(29),15(27),16,18,21(26),22,24-dodecaene
CID 101076218
5-N,5-N,11-N,11-N,17-N,17-N,23-N,23-N,29-N,29-N,35-N,35-N-dodecakis(2-hydroxyethyl)-37,38,39,40,41,42-hexamethoxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,11,17,23,29,35-hexasulfonamide
CID 14639715
2-[[5,11,17,23,29,35-hexatert-butyl-39,41-bis(carboxymethoxy)-38,40,42-trimethoxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]acetic acid
CID 11159151
4,5,9,10,14,15,19,20,24,25,29,30,31,32,33,34,35,36,37,38,39,40,41,42-tetracosamethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(31),3,5,8,10,13,15,18(36),19,21(35),23(34),24,26(33),28(32),29,37,39,41-octadecaene
CID 102526850

Frequently Asked Questions

What is the IUPAC name of 1-[11,17,23-tri(ethanethioyl)-25,26,27,28-tetramethoxy-5-pentacyclo[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-dodecaenyl]ethanethione?
The IUPAC name of 1-[11,17,23-tri(ethanethioyl)-25,26,27,28-tetramethoxy-5-pentacyclo[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-dodecaenyl]ethanethione (CID 102578387) is 1-[11,17,23-tri(ethanethioyl)-25,26,27,28-tetramethoxy-5-pentacyclo[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-dodecaenyl]ethanethione.
What is the SMILES notation for 1-[11,17,23-tri(ethanethioyl)-25,26,27,28-tetramethoxy-5-pentacyclo[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-dodecaenyl]ethanethione?
The canonical SMILES for 1-[11,17,23-tri(ethanethioyl)-25,26,27,28-tetramethoxy-5-pentacyclo[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-dodecaenyl]ethanethione is COc1c2cc(C(C)=S)cc1Cc1cc(C(C)=S)cc(c1OC)Cc1cc(C(C)=S)cc(c1OC)Cc1cc(C(C)=S)cc(c1OC)C2.
What is the InChIKey of 1-[11,17,23-tri(ethanethioyl)-25,26,27,28-tetramethoxy-5-pentacyclo[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-dodecaenyl]ethanethione?
The InChIKey is ZIECRADTPXBKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40O4S4/c1-21(45)25-9-29-17-31-11-26(22(2)46)13-33(38(31)42-6)19-35-15-28(24(4)48)16-36(40(35)44-8)20-34-14-27(23(3)47)12-32(39(34)43-7)18-30(10-25)37(29)41-5/h9-16H,17-20H2,1-8H3.
What are the key properties of 1-[11,17,23-tri(ethanethioyl)-25,26,27,28-tetramethoxy-5-pentacyclo[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-dodecaenyl]ethanethione?
1-[11,17,23-tri(ethanethioyl)-25,26,27,28-tetramethoxy-5-pentacyclo[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-dodecaenyl]ethanethione has a molecular weight of 713.02 g/mol, XLogP of 9.35, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11,17,23-tri(ethanethioyl)-25,26,27,28-tetramethoxy-5-pentacyclo[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-dodecaenyl]ethanethione is sourced from PubChem (CID 102578387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).