CID 158792617
C335H352F6N28O14 — CID 158792617
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC—
SMILESC=C(C)C(=O)OCCCCCCCCCCOc1ccc(-c2ccc(C)cc2)cc1.C=C(CC)C(=O)Cc1ccc(-c2ccc(-c3cnc(-c4ccc5c(c4)C4(c6nc7c(nc6-5)C5(c6cc(-c8nnc9c%10cc%11c%12ccccc%12n%12c(C)nnc%12c%11cc%10c%10ccccc%10n89)ccc6-7)C6(CCC)CC(C)(C)CC5(CCC)CC(C)(C)C6)C5(CCC)CC(C)(C)CC4(CCC)CC(C)(C)C5)o3)cc2)cc1.C=COC(=O)/C=C/C(=O)Cc1ccc(-c2ccc(-c3nnc(-c4ccc5c(c4)C4(c6nc7nc8c(nc7nc6-5)C5(c6cc(-c7nnc(C)n7-c7ccccc7)ccc6-8)C6(C(C)C)CCC5(C(C)C)CC6)C5(C(C)C)CCC4(C(C)C)CC5)n3-c3ccccc3)cc2)cc1.C=COC(=O)/C=C/C(=O)OCCCCCCOc1ccc(-c2ccc(C)cc2)cc1.CCCC12CC(C)(C)CC(CCC)(CC(C)(C)C1)C21c2cc(-c3ncc(C)o3)ccc2-c2nc3c(nc21)-c1ccc(-c2nnc4c5cc6c7ccccc7n7c(-c8ccc9c(c8)C(C)(C(F)(F)F)c8cc%10c(cc8-9)C(C)(C(F)(F)F)c8cc(C)ccc8-%10)nnc7c6cc5c5ccccc5n24)cc1C31C2(CCC)CC(C)(C)CC1(CCC)CC(C)(C)C2
InChIInChI=1S/C105H105F6N9O.C98H105N9O2.C80H78N10O3.C27H36O3.C25H28O5/c1-17-37-98-50-92(7,8)52-99(38-18-2,53-93(9,10)51-98)102(98)79-43-61(31-35-67(79)83-85(102)114-84-68-36-32-62(91-112-49-59(6)121-91)44-80(68)103(86(84)113-83)100(39-19-3)54-94(11,12)56-101(103,40-20-4)57-95(13,14)55-100)88-116-118-90-74-46-69-65-25-21-23-27-81(65)119-87(115-117-89(119)73(69)45-70(74)66-26-22-24-28-82(66)120(88)90)60-30-34-64-72-48-77-71(47-78(72)97(16,76(64)42-60)105(109,110)111)63-33-29-58(5)41-75(63)96(77,15)104(106,107)108;1-16-41-93-51-89(8,9)53-94(42-17-2,54-90(10,11)52-93)97(93)75-46-65(85-103-105-87-74-49-71-67-25-21-23-27-77(67)106-60(7)102-104-86(106)73(71)48-72(74)68-26-22-24-28-78(68)107(85)87)37-39-69(75)81-83(97)101-82-70-40-38-66(88-99-50-80(109-88)64-35-33-63(34-36-64)62-31-29-61(30-32-62)45-79(108)59(6)20-5)47-76(70)98(84(82)100-81)95(43-18-3)55-91(12,13)57-96(98,44-19-4)58-92(14,15)56-95;1-11-93-65(92)35-32-60(91)44-52-22-24-53(25-23-52)54-26-28-55(29-27-54)72-87-88-74(90(72)59-20-16-13-17-21-59)57-31-34-62-64(46-57)80(77(49(6)7)40-42-78(80,43-41-77)50(8)9)69-67(62)82-71-70(84-69)81-66-61-33-30-56(73-86-85-51(10)89(73)58-18-14-12-15-19-58)45-63(61)79(68(66)83-71)75(47(2)3)36-38-76(79,39-37-75)48(4)5;1-22(2)27(28)30-21-11-9-7-5-4-6-8-10-20-29-26-18-16-25(17-19-26)24-14-12-23(3)13-15-24;1-3-28-24(26)16-17-25(27)30-19-7-5-4-6-18-29-23-14-12-22(13-15-23)21-10-8-20(2)9-11-21/h21-36,41-49H,17-20,37-40,50-57H2,1-16H3;21-40,46-50H,6,16-20,41-45,51-58H2,1-5,7-15H3;11-35,45-50H,1,36-44H2,2-10H3;12-19H,1,4-11,20-21H2,2-3H3;3,8-17H,1,4-7,18-19H2,2H3/b;;35-32+;;17-16+
InChIKeyISLUOCPPRPDRES-WNUXSADMSA-N
MW5108.67 g/mol
LogP83.47
Rot. Bonds68
About CID 158792617
CID 158792617 (PubChem CID 158792617) has the molecular formula C335H352F6N28O14 and a molecular weight of 5108.67 g/mol.
Molecular Properties
| Compound Name | CID 158792617 |
|---|---|
| PubChem CID | 158792617 |
| Molecular Formula | C335H352F6N28O14 |
| Molecular Weight | 5108.67 g/mol |
| Exact Mass | 5104.76 |
| IUPAC Name | — |
| SMILES | C=C(C)C(=O)OCCCCCCCCCCOc1ccc(-c2ccc(C)cc2)cc1.C=C(CC)C(=O)Cc1ccc(-c2ccc(-c3cnc(-c4ccc5c(c4)C4(c6nc7c(nc6-5)C5(c6cc(-c8nnc9c%10cc%11c%12ccccc%12n%12c(C)nnc%12c%11cc%10c%10ccccc%10n89)ccc6-7)C6(CCC)CC(C)(C)CC5(CCC)CC(C)(C)C6)C5(CCC)CC(C)(C)CC4(CCC)CC(C)(C)C5)o3)cc2)cc1.C=COC(=O)/C=C/C(=O)Cc1ccc(-c2ccc(-c3nnc(-c4ccc5c(c4)C4(c6nc7nc8c(nc7nc6-5)C5(c6cc(-c7nnc(C)n7-c7ccccc7)ccc6-8)C6(C(C)C)CCC5(C(C)C)CC6)C5(C(C)C)CCC4(C(C)C)CC5)n3-c3ccccc3)cc2)cc1.C=COC(=O)/C=C/C(=O)OCCCCCCOc1ccc(-c2ccc(C)cc2)cc1.CCCC12CC(C)(C)CC(CCC)(CC(C)(C)C1)C21c2cc(-c3ncc(C)o3)ccc2-c2nc3c(nc21)-c1ccc(-c2nnc4c5cc6c7ccccc7n7c(-c8ccc9c(c8)C(C)(C(F)(F)F)c8cc%10c(cc8-9)C(C)(C(F)(F)F)c8cc(C)ccc8-%10)nnc7c6cc5c5ccccc5n24)cc1C31C2(CCC)CC(C)(C)CC1(CCC)CC(C)(C)C2 |
| InChI | InChI=1S/C105H105F6N9O.C98H105N9O2.C80H78N10O3.C27H36O3.C25H28O5/c1-17-37-98-50-92(7,8)52-99(38-18-2,53-93(9,10)51-98)102(98)79-43-61(31-35-67(79)83-85(102)114-84-68-36-32-62(91-112-49-59(6)121-91)44-80(68)103(86(84)113-83)100(39-19-3)54-94(11,12)56-101(103,40-20-4)57-95(13,14)55-100)88-116-118-90-74-46-69-65-25-21-23-27-81(65)119-87(115-117-89(119)73(69)45-70(74)66-26-22-24-28-82(66)120(88)90)60-30-34-64-72-48-77-71(47-78(72)97(16,76(64)42-60)105(109,110)111)63-33-29-58(5)41-75(63)96(77,15)104(106,107)108;1-16-41-93-51-89(8,9)53-94(42-17-2,54-90(10,11)52-93)97(93)75-46-65(85-103-105-87-74-49-71-67-25-21-23-27-77(67)106-60(7)102-104-86(106)73(71)48-72(74)68-26-22-24-28-78(68)107(85)87)37-39-69(75)81-83(97)101-82-70-40-38-66(88-99-50-80(109-88)64-35-33-63(34-36-64)62-31-29-61(30-32-62)45-79(108)59(6)20-5)47-76(70)98(84(82)100-81)95(43-18-3)55-91(12,13)57-96(98,44-19-4)58-92(14,15)56-95;1-11-93-65(92)35-32-60(91)44-52-22-24-53(25-23-52)54-26-28-55(29-27-54)72-87-88-74(90(72)59-20-16-13-17-21-59)57-31-34-62-64(46-57)80(77(49(6)7)40-42-78(80,43-41-77)50(8)9)69-67(62)82-71-70(84-69)81-66-61-33-30-56(73-86-85-51(10)89(73)58-18-14-12-15-19-58)45-63(61)79(68(66)83-71)75(47(2)3)36-38-76(79,39-37-75)48(4)5;1-22(2)27(28)30-21-11-9-7-5-4-6-8-10-20-29-26-18-16-25(17-19-26)24-14-12-23(3)13-15-24;1-3-28-24(26)16-17-25(27)30-19-7-5-4-6-18-29-23-14-12-22(13-15-23)21-10-8-20(2)9-11-21/h21-36,41-49H,17-20,37-40,50-57H2,1-16H3;21-40,46-50H,6,16-20,41-45,51-58H2,1-5,7-15H3;11-35,45-50H,1,36-44H2,2-10H3;12-19H,1,4-11,20-21H2,2-3H3;3,8-17H,1,4-7,18-19H2,2H3/b;;35-32+;;17-16+ |
| InChIKey | ISLUOCPPRPDRES-WNUXSADMSA-N |
| XLogP | 83.47 |
| TPSA | 495.16 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 42 |
| Rotatable Bonds | 68 |
| Heavy Atoms | 383 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 5108.67 |
| LogP ≤ 5 | 83.47 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 42 |
Frequently Asked Questions
What is the IUPAC name of CID 158792617?
The IUPAC name of CID 158792617 (CID 158792617) is not available.
What is the SMILES notation for CID 158792617?
The canonical SMILES for CID 158792617 is C=C(C)C(=O)OCCCCCCCCCCOc1ccc(-c2ccc(C)cc2)cc1.C=C(CC)C(=O)Cc1ccc(-c2ccc(-c3cnc(-c4ccc5c(c4)C4(c6nc7c(nc6-5)C5(c6cc(-c8nnc9c%10cc%11c%12ccccc%12n%12c(C)nnc%12c%11cc%10c%10ccccc%10n89)ccc6-7)C6(CCC)CC(C)(C)CC5(CCC)CC(C)(C)C6)C5(CCC)CC(C)(C)CC4(CCC)CC(C)(C)C5)o3)cc2)cc1.C=COC(=O)/C=C/C(=O)Cc1ccc(-c2ccc(-c3nnc(-c4ccc5c(c4)C4(c6nc7nc8c(nc7nc6-5)C5(c6cc(-c7nnc(C)n7-c7ccccc7)ccc6-8)C6(C(C)C)CCC5(C(C)C)CC6)C5(C(C)C)CCC4(C(C)C)CC5)n3-c3ccccc3)cc2)cc1.C=COC(=O)/C=C/C(=O)OCCCCCCOc1ccc(-c2ccc(C)cc2)cc1.CCCC12CC(C)(C)CC(CCC)(CC(C)(C)C1)C21c2cc(-c3ncc(C)o3)ccc2-c2nc3c(nc21)-c1ccc(-c2nnc4c5cc6c7ccccc7n7c(-c8ccc9c(c8)C(C)(C(F)(F)F)c8cc%10c(cc8-9)C(C)(C(F)(F)F)c8cc(C)ccc8-%10)nnc7c6cc5c5ccccc5n24)cc1C31C2(CCC)CC(C)(C)CC1(CCC)CC(C)(C)C2.
What is the InChIKey of CID 158792617?
The InChIKey is ISLUOCPPRPDRES-WNUXSADMSA-N. The full InChI is InChI=1S/C105H105F6N9O.C98H105N9O2.C80H78N10O3.C27H36O3.C25H28O5/c1-17-37-98-50-92(7,8)52-99(38-18-2,53-93(9,10)51-98)102(98)79-43-61(31-35-67(79)83-85(102)114-84-68-36-32-62(91-112-49-59(6)121-91)44-80(68)103(86(84)113-83)100(39-19-3)54-94(11,12)56-101(103,40-20-4)57-95(13,14)55-100)88-116-118-90-74-46-69-65-25-21-23-27-81(65)119-87(115-117-89(119)73(69)45-70(74)66-26-22-24-28-82(66)120(88)90)60-30-34-64-72-48-77-71(47-78(72)97(16,76(64)42-60)105(109,110)111)63-33-29-58(5)41-75(63)96(77,15)104(106,107)108;1-16-41-93-51-89(8,9)53-94(42-17-2,54-90(10,11)52-93)97(93)75-46-65(85-103-105-87-74-49-71-67-25-21-23-27-77(67)106-60(7)102-104-86(106)73(71)48-72(74)68-26-22-24-28-78(68)107(85)87)37-39-69(75)81-83(97)101-82-70-40-38-66(88-99-50-80(109-88)64-35-33-63(34-36-64)62-31-29-61(30-32-62)45-79(108)59(6)20-5)47-76(70)98(84(82)100-81)95(43-18-3)55-91(12,13)57-96(98,44-19-4)58-92(14,15)56-95;1-11-93-65(92)35-32-60(91)44-52-22-24-53(25-23-52)54-26-28-55(29-27-54)72-87-88-74(90(72)59-20-16-13-17-21-59)57-31-34-62-64(46-57)80(77(49(6)7)40-42-78(80,43-41-77)50(8)9)69-67(62)82-71-70(84-69)81-66-61-33-30-56(73-86-85-51(10)89(73)58-18-14-12-15-19-58)45-63(61)79(68(66)83-71)75(47(2)3)36-38-76(79,39-37-75)48(4)5;1-22(2)27(28)30-21-11-9-7-5-4-6-8-10-20-29-26-18-16-25(17-19-26)24-14-12-23(3)13-15-24;1-3-28-24(26)16-17-25(27)30-19-7-5-4-6-18-29-23-14-12-22(13-15-23)21-10-8-20(2)9-11-21/h21-36,41-49H,17-20,37-40,50-57H2,1-16H3;21-40,46-50H,6,16-20,41-45,51-58H2,1-5,7-15H3;11-35,45-50H,1,36-44H2,2-10H3;12-19H,1,4-11,20-21H2,2-3H3;3,8-17H,1,4-7,18-19H2,2H3/b;;35-32+;;17-16+.
What are the key properties of CID 158792617?
CID 158792617 has a molecular weight of 5108.67 g/mol, XLogP of 83.47, 68 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158792617 is sourced from PubChem (CID 158792617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 158792617 — identifiers, structure, computed properties (public domain)
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