cesium 38,39,40,41,42-pentahydroxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaen-37-olate

C42H35CsO6 — CID 101247500

IUPACcesium 38,39,40,41,42-pentahydroxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaen-37-olate
SMILES[Cs+].[O-]c1c2cccc1Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)C2
InChIInChI=1S/C42H36O6.Cs/c43-37-25-7-1-8-26(37)20-28-10-3-12-30(39(28)45)22-32-14-5-16-34(41(32)47)24-36-18-6-17-35(42(36)48)23-33-15-4-13-31(40(33)46)21-29-11-2-9-27(19-25)38(29)44;/h1-18,43-48H,19-24H2;/q;+1/p-1
InChIKeyUTJAHAMDMYIHRY-UHFFFAOYSA-M
MW768.64 g/mol
LogP4.15
Rot. Bonds

About cesium 38,39,40,41,42-pentahydroxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaen-37-olate

cesium 38,39,40,41,42-pentahydroxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaen-37-olate (PubChem CID 101247500) has the molecular formula C42H35CsO6 and a molecular weight of 768.64 g/mol. Its IUPAC name is cesium 38,39,40,41,42-pentahydroxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaen-37-olate.

Molecular Properties

Compound Namecesium 38,39,40,41,42-pentahydroxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaen-37-olate
PubChem CID101247500
Molecular FormulaC42H35CsO6
Molecular Weight768.64 g/mol
Exact Mass768.15
IUPAC Namecesium 38,39,40,41,42-pentahydroxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaen-37-olate
SMILES[Cs+].[O-]c1c2cccc1Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)C2
InChIInChI=1S/C42H36O6.Cs/c43-37-25-7-1-8-26(37)20-28-10-3-12-30(39(28)45)22-32-14-5-16-34(41(32)47)24-36-18-6-17-35(42(36)48)23-33-15-4-13-31(40(33)46)21-29-11-2-9-27(19-25)38(29)44;/h1-18,43-48H,19-24H2;/q;+1/p-1
InChIKeyUTJAHAMDMYIHRY-UHFFFAOYSA-M
XLogP4.15
TPSA124.21 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500768.64
LogP ≤ 54.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze cesium 38,39,40,41,42-pentahydroxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaen-37-olate with MolForge

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Related Compounds

hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(31),3(35),4,6,9(34),10,12,15(33),16,18,21,23,25(32),27,29-pentadecaene-31,32,33,34,35-pentol
CID 139180144
pentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20(28),23(27),24-dodecaene-27,28,29,30-tetrol
CID 102437772
5-tert-butylpentacyclo[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-dodecaene-25,26,27,28-tetrol
CID 10767079
pentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(33),5(36),6,8,13(35),14,16,21,23,25(34),29,31-dodecaene-33,34,35,36-tetrol
CID 14976551
26,28-bis(2-aminoethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol
CID 11733953
26,28-bis(2-chloroethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol
CID 86082596
26,28-bis(4-chlorobutoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol
CID 135163291
26,28-bis(prop-2-ynoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol
CID 15796496
bicyclo[4.1.0]hepta-1,3,5-triene;hydrogen sulfite
CID 90002069
15-methylpentacyclo[22.3.1.13,7.110,14.117,21]hentriaconta-1(27),3,5,7(31),10(30),11,13,17,19,21(29),24(28),25-dodecaene-28,29,30,31-tetrol
CID 145027622
chloroform;3,10,30,37-tetraoxaundecacyclo[37.15.7.712,28.118,22.145,49.156,60.02,51.011,16.024,29.038,43.165,69]doheptaconta-1(54),2(51),11(16),12,14,18(71),19,21,24(29),25,27,38(43),39,41,45,47,49(63),52,56(62),57,59,65,67,69(72)-tetracosaene-62,63,71,72-tetrol
CID 139201984
tetrasodium;2-[[26,27,28-tris(carboxylatomethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate
CID 101011682

Frequently Asked Questions

What is the IUPAC name of cesium 38,39,40,41,42-pentahydroxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaen-37-olate?
The IUPAC name of cesium 38,39,40,41,42-pentahydroxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaen-37-olate (CID 101247500) is cesium 38,39,40,41,42-pentahydroxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaen-37-olate.
What is the SMILES notation for cesium 38,39,40,41,42-pentahydroxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaen-37-olate?
The canonical SMILES for cesium 38,39,40,41,42-pentahydroxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaen-37-olate is [Cs+].[O-]c1c2cccc1Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)C2.
What is the InChIKey of cesium 38,39,40,41,42-pentahydroxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaen-37-olate?
The InChIKey is UTJAHAMDMYIHRY-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H36O6.Cs/c43-37-25-7-1-8-26(37)20-28-10-3-12-30(39(28)45)22-32-14-5-16-34(41(32)47)24-36-18-6-17-35(42(36)48)23-33-15-4-13-31(40(33)46)21-29-11-2-9-27(19-25)38(29)44;/h1-18,43-48H,19-24H2;/q;+1/p-1.
What are the key properties of cesium 38,39,40,41,42-pentahydroxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaen-37-olate?
cesium 38,39,40,41,42-pentahydroxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaen-37-olate has a molecular weight of 768.64 g/mol, XLogP of 4.15, 0 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cesium 38,39,40,41,42-pentahydroxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaen-37-olate is sourced from PubChem (CID 101247500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).