13-[4-(36,39-dihydroxy-34,35-dioxa-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaen-13-yl)phenyl]-34,35-dioxa-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaene-36,39-diol;13-[4-(36,39-dihydroxy-34,35-dithia-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaen-13-yl)phenyl]-34,35-dithia-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaene-36,39-diol;20-[4-(29,32-dihydroxy-6,30,31,33,34-pentazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaen-20-yl)phenyl]-6,30,31,33,34-pentazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaene-29,32-diol

C208H116N26O16S4 — CID 158212318

IUPAC13-[4-(36,39-dihydroxy-34,35-dioxa-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaen-13-yl)phenyl]-34,35-dioxa-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaene-36,39-diol;13-[4-(36,39-dihydroxy-34,35-dithia-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaen-13-yl)phenyl]-34,35-dithia-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaene-36,39-diol;20-[4-(29,32-dihydroxy-6,30,31,33,34-pentazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaen-20-yl)phenyl]-6,30,31,33,34-pentazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaene-29,32-diol
SMILESOc1c2cccc1c1ccc(nc3nc(c4cccc(c4O)c4ccc([nH]4)c(-c4ccc(-c5c6nc(c7cccc(c7O)c7ccc(nc8nc(c9cccc(c9O)c9ccc5[nH]9)C=C8)[nH]7)C=C6)cc4)c4nc2C=C4)C=C3)[nH]1.Oc1c2cccc1c1nc3c(ccc4ccc5oc(nc5c43)c3cccc(c3O)c3ccc([nH]3)c(-c3ccc(-c4c5nc(c6cccc(c6O)c6nc7c(ccc8ccc9oc(nc9c87)c7cccc(c7O)c7ccc4[nH]7)o6)C=C5)cc3)c3nc2C=C3)o1.Oc1c2cccc1c1nc3c(ccc4ccc5sc(nc5c43)c3cccc(c3O)c3ccc([nH]3)c(-c3ccc(-c4c5nc(c6cccc(c6O)c6nc7c(ccc8ccc9sc(nc9c87)c7cccc(c7O)c7ccc4[nH]7)s6)C=C5)cc3)c3nc2C=C3)s1
InChIInChI=1S/C72H38N8O8.C72H38N8O4S4.C64H40N10O4/c2*81-65-37-5-1-9-41(65)69-77-61-53(85-69)29-17-35-18-30-54-62(59(35)61)78-70(86-54)42-10-2-6-38(66(42)82)46-22-26-50(74-46)57(49-25-21-45(37)73-49)33-13-15-34(16-14-33)58-51-27-23-47(75-51)39-7-3-11-43(67(39)83)71-79-63-55(87-71)31-19-36-20-32-56-64(60(36)63)80-72(88-56)44-12-4-8-40(68(44)84)48-24-28-52(58)76-48;75-61-35-5-1-9-39(61)47-25-29-55(69-47)73-56-30-26-48(70-56)40-10-2-6-36(62(40)76)44-18-22-52(66-44)59(51-21-17-43(35)65-51)33-13-15-34(16-14-33)60-53-23-19-45(67-53)37-7-3-11-41(63(37)77)49-27-31-57(71-49)74-58-32-28-50(72-58)42-12-4-8-38(64(42)78)46-20-24-54(60)68-46/h2*1-32,73,75,81-84H;1-32,65,67,70,72,75-78H/b2*57-50-,58-52-;59-52-,60-54-,73-55-,74-57-
InChIKeyGCFNLUKKHDKKOQ-DHBSBBEDSA-N
MW3363.65 g/mol
LogP51.64
Rot. Bonds6

About 13-[4-(36,39-dihydroxy-34,35-dioxa-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaen-13-yl)phenyl]-34,35-dioxa-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaene-36,39-diol;13-[4-(36,39-dihydroxy-34,35-dithia-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaen-13-yl)phenyl]-34,35-dithia-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaene-36,39-diol;20-[4-(29,32-dihydroxy-6,30,31,33,34-pentazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaen-20-yl)phenyl]-6,30,31,33,34-pentazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaene-29,32-diol

13-[4-(36,39-dihydroxy-34,35-dioxa-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaen-13-yl)phenyl]-34,35-dioxa-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaene-36,39-diol;13-[4-(36,39-dihydroxy-34,35-dithia-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaen-13-yl)phenyl]-34,35-dithia-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaene-36,39-diol;20-[4-(29,32-dihydroxy-6,30,31,33,34-pentazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaen-20-yl)phenyl]-6,30,31,33,34-pentazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaene-29,32-diol (PubChem CID 158212318) has the molecular formula C208H116N26O16S4 and a molecular weight of 3363.65 g/mol. Its IUPAC name is 13-[4-(36,39-dihydroxy-34,35-dioxa-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaen-13-yl)phenyl]-34,35-dioxa-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaene-36,39-diol;13-[4-(36,39-dihydroxy-34,35-dithia-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaen-13-yl)phenyl]-34,35-dithia-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaene-36,39-diol;20-[4-(29,32-dihydroxy-6,30,31,33,34-pentazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaen-20-yl)phenyl]-6,30,31,33,34-pentazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaene-29,32-diol.

Molecular Properties

Compound Name13-[4-(36,39-dihydroxy-34,35-dioxa-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaen-13-yl)phenyl]-34,35-dioxa-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaene-36,39-diol;13-[4-(36,39-dihydroxy-34,35-dithia-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaen-13-yl)phenyl]-34,35-dithia-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaene-36,39-diol;20-[4-(29,32-dihydroxy-6,30,31,33,34-pentazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaen-20-yl)phenyl]-6,30,31,33,34-pentazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaene-29,32-diol
PubChem CID158212318
Molecular FormulaC208H116N26O16S4
Molecular Weight3363.65 g/mol
Exact Mass3360.79
IUPAC Name13-[4-(36,39-dihydroxy-34,35-dioxa-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaen-13-yl)phenyl]-34,35-dioxa-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaene-36,39-diol;13-[4-(36,39-dihydroxy-34,35-dithia-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaen-13-yl)phenyl]-34,35-dithia-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaene-36,39-diol;20-[4-(29,32-dihydroxy-6,30,31,33,34-pentazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaen-20-yl)phenyl]-6,30,31,33,34-pentazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaene-29,32-diol
SMILESOc1c2cccc1c1ccc(nc3nc(c4cccc(c4O)c4ccc([nH]4)c(-c4ccc(-c5c6nc(c7cccc(c7O)c7ccc(nc8nc(c9cccc(c9O)c9ccc5[nH]9)C=C8)[nH]7)C=C6)cc4)c4nc2C=C4)C=C3)[nH]1.Oc1c2cccc1c1nc3c(ccc4ccc5oc(nc5c43)c3cccc(c3O)c3ccc([nH]3)c(-c3ccc(-c4c5nc(c6cccc(c6O)c6nc7c(ccc8ccc9oc(nc9c87)c7cccc(c7O)c7ccc4[nH]7)o6)C=C5)cc3)c3nc2C=C3)o1.Oc1c2cccc1c1nc3c(ccc4ccc5sc(nc5c43)c3cccc(c3O)c3ccc([nH]3)c(-c3ccc(-c4c5nc(c6cccc(c6O)c6nc7c(ccc8ccc9sc(nc9c87)c7cccc(c7O)c7ccc4[nH]7)s6)C=C5)cc3)c3nc2C=C3)s1
InChIInChI=1S/C72H38N8O8.C72H38N8O4S4.C64H40N10O4/c2*81-65-37-5-1-9-41(65)69-77-61-53(85-69)29-17-35-18-30-54-62(59(35)61)78-70(86-54)42-10-2-6-38(66(42)82)46-22-26-50(74-46)57(49-25-21-45(37)73-49)33-13-15-34(16-14-33)58-51-27-23-47(75-51)39-7-3-11-43(67(39)83)71-79-63-55(87-71)31-19-36-20-32-56-64(60(36)63)80-72(88-56)44-12-4-8-40(68(44)84)48-24-28-52(58)76-48;75-61-35-5-1-9-39(61)47-25-29-55(69-47)73-56-30-26-48(70-56)40-10-2-6-36(62(40)76)44-18-22-52(66-44)59(51-21-17-43(35)65-51)33-13-15-34(16-14-33)60-53-23-19-45(67-53)37-7-3-11-41(63(37)77)49-27-31-57(71-49)74-58-32-28-50(72-58)42-12-4-8-38(64(42)78)46-20-24-54(60)68-46/h2*1-32,73,75,81-84H;1-32,65,67,70,72,75-78H/b2*57-50-,58-52-;59-52-,60-54-,73-55-,74-57-
InChIKeyGCFNLUKKHDKKOQ-DHBSBBEDSA-N
XLogP51.64
TPSA653.66 Ų
H-Bond Donors20
H-Bond Acceptors38
Rotatable Bonds6
Heavy Atoms254
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003363.65
LogP ≤ 551.64
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1038

Analyze 13-[4-(36,39-dihydroxy-34,35-dioxa-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaen-13-yl)phenyl]-34,35-dioxa-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaene-36,39-diol;13-[4-(36,39-dihydroxy-34,35-dithia-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaen-13-yl)phenyl]-34,35-dithia-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaene-36,39-diol;20-[4-(29,32-dihydroxy-6,30,31,33,34-pentazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaen-20-yl)phenyl]-6,30,31,33,34-pentazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaene-29,32-diol with MolForge

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What is the IUPAC name of 13-[4-(36,39-dihydroxy-34,35-dioxa-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaen-13-yl)phenyl]-34,35-dioxa-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaene-36,39-diol;13-[4-(36,39-dihydroxy-34,35-dithia-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaen-13-yl)phenyl]-34,35-dithia-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaene-36,39-diol;20-[4-(29,32-dihydroxy-6,30,31,33,34-pentazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaen-20-yl)phenyl]-6,30,31,33,34-pentazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaene-29,32-diol?
The IUPAC name of 13-[4-(36,39-dihydroxy-34,35-dioxa-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaen-13-yl)phenyl]-34,35-dioxa-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaene-36,39-diol;13-[4-(36,39-dihydroxy-34,35-dithia-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaen-13-yl)phenyl]-34,35-dithia-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaene-36,39-diol;20-[4-(29,32-dihydroxy-6,30,31,33,34-pentazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaen-20-yl)phenyl]-6,30,31,33,34-pentazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaene-29,32-diol (CID 158212318) is 13-[4-(36,39-dihydroxy-34,35-dioxa-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaen-13-yl)phenyl]-34,35-dioxa-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaene-36,39-diol;13-[4-(36,39-dihydroxy-34,35-dithia-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaen-13-yl)phenyl]-34,35-dithia-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaene-36,39-diol;20-[4-(29,32-dihydroxy-6,30,31,33,34-pentazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaen-20-yl)phenyl]-6,30,31,33,34-pentazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaene-29,32-diol.
What is the SMILES notation for 13-[4-(36,39-dihydroxy-34,35-dioxa-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaen-13-yl)phenyl]-34,35-dioxa-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaene-36,39-diol;13-[4-(36,39-dihydroxy-34,35-dithia-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaen-13-yl)phenyl]-34,35-dithia-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaene-36,39-diol;20-[4-(29,32-dihydroxy-6,30,31,33,34-pentazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaen-20-yl)phenyl]-6,30,31,33,34-pentazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaene-29,32-diol?
The canonical SMILES for 13-[4-(36,39-dihydroxy-34,35-dioxa-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaen-13-yl)phenyl]-34,35-dioxa-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaene-36,39-diol;13-[4-(36,39-dihydroxy-34,35-dithia-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaen-13-yl)phenyl]-34,35-dithia-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaene-36,39-diol;20-[4-(29,32-dihydroxy-6,30,31,33,34-pentazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaen-20-yl)phenyl]-6,30,31,33,34-pentazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaene-29,32-diol is Oc1c2cccc1c1ccc(nc3nc(c4cccc(c4O)c4ccc([nH]4)c(-c4ccc(-c5c6nc(c7cccc(c7O)c7ccc(nc8nc(c9cccc(c9O)c9ccc5[nH]9)C=C8)[nH]7)C=C6)cc4)c4nc2C=C4)C=C3)[nH]1.Oc1c2cccc1c1nc3c(ccc4ccc5oc(nc5c43)c3cccc(c3O)c3ccc([nH]3)c(-c3ccc(-c4c5nc(c6cccc(c6O)c6nc7c(ccc8ccc9oc(nc9c87)c7cccc(c7O)c7ccc4[nH]7)o6)C=C5)cc3)c3nc2C=C3)o1.Oc1c2cccc1c1nc3c(ccc4ccc5sc(nc5c43)c3cccc(c3O)c3ccc([nH]3)c(-c3ccc(-c4c5nc(c6cccc(c6O)c6nc7c(ccc8ccc9sc(nc9c87)c7cccc(c7O)c7ccc4[nH]7)s6)C=C5)cc3)c3nc2C=C3)s1.
What is the InChIKey of 13-[4-(36,39-dihydroxy-34,35-dioxa-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaen-13-yl)phenyl]-34,35-dioxa-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaene-36,39-diol;13-[4-(36,39-dihydroxy-34,35-dithia-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaen-13-yl)phenyl]-34,35-dithia-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaene-36,39-diol;20-[4-(29,32-dihydroxy-6,30,31,33,34-pentazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaen-20-yl)phenyl]-6,30,31,33,34-pentazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaene-29,32-diol?
The InChIKey is GCFNLUKKHDKKOQ-DHBSBBEDSA-N. The full InChI is InChI=1S/C72H38N8O8.C72H38N8O4S4.C64H40N10O4/c2*81-65-37-5-1-9-41(65)69-77-61-53(85-69)29-17-35-18-30-54-62(59(35)61)78-70(86-54)42-10-2-6-38(66(42)82)46-22-26-50(74-46)57(49-25-21-45(37)73-49)33-13-15-34(16-14-33)58-51-27-23-47(75-51)39-7-3-11-43(67(39)83)71-79-63-55(87-71)31-19-36-20-32-56-64(60(36)63)80-72(88-56)44-12-4-8-40(68(44)84)48-24-28-52(58)76-48;75-61-35-5-1-9-39(61)47-25-29-55(69-47)73-56-30-26-48(70-56)40-10-2-6-36(62(40)76)44-18-22-52(66-44)59(51-21-17-43(35)65-51)33-13-15-34(16-14-33)60-53-23-19-45(67-53)37-7-3-11-41(63(37)77)49-27-31-57(71-49)74-58-32-28-50(72-58)42-12-4-8-38(64(42)78)46-20-24-54(60)68-46/h2*1-32,73,75,81-84H;1-32,65,67,70,72,75-78H/b2*57-50-,58-52-;59-52-,60-54-,73-55-,74-57-.
What are the key properties of 13-[4-(36,39-dihydroxy-34,35-dioxa-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaen-13-yl)phenyl]-34,35-dioxa-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaene-36,39-diol;13-[4-(36,39-dihydroxy-34,35-dithia-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaen-13-yl)phenyl]-34,35-dithia-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaene-36,39-diol;20-[4-(29,32-dihydroxy-6,30,31,33,34-pentazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaen-20-yl)phenyl]-6,30,31,33,34-pentazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaene-29,32-diol?
13-[4-(36,39-dihydroxy-34,35-dioxa-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaen-13-yl)phenyl]-34,35-dioxa-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaene-36,39-diol;13-[4-(36,39-dihydroxy-34,35-dithia-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaen-13-yl)phenyl]-34,35-dithia-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaene-36,39-diol;20-[4-(29,32-dihydroxy-6,30,31,33,34-pentazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaen-20-yl)phenyl]-6,30,31,33,34-pentazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaene-29,32-diol has a molecular weight of 3363.65 g/mol, XLogP of 51.64, 6 rotatable bonds, 20 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-(36,39-dihydroxy-34,35-dioxa-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaen-13-yl)phenyl]-34,35-dioxa-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaene-36,39-diol;13-[4-(36,39-dihydroxy-34,35-dithia-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaen-13-yl)phenyl]-34,35-dithia-2,24,37,38-tetrazanonacyclo[23.7.1.13,32.14,8.19,12.114,17.118,22.123,26.029,33]nonatriaconta-1(32),2,4,6,8(39),9,11,13,15,17(37),18(36),19,21,23,25,27,29(33),30-octadecaene-36,39-diol;20-[4-(29,32-dihydroxy-6,30,31,33,34-pentazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaen-20-yl)phenyl]-6,30,31,33,34-pentazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaene-29,32-diol is sourced from PubChem (CID 158212318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).