CID 158320339

C417H294BF55N20O64 — CID 158320339

IUPAC—
SMILESCC(c1ccc2c(c1)C(=O)OC2=O)(c1ccc2c(c1)C(=O)OC2=O)C(F)(F)F.CCC(=O)c1cc(C(C)(c2ccc(C(=O)O)c(C(=O)Nc3ccc(-c4ccc(CC(=O)c5ccc(C(=O)Cc6ccc(-c7ccc(NC(=O)c8ccc(C(C)(c9ccc(C(=O)O)c(C(=O)NC)c9)C(F)(F)F)cc8C(=O)Nc8ccc(-c9ccc(CC(=O)c%10ccc(C(=O)Cc%11ccc(-c%12ccc(NC(=O)c%13cc(-c%14ccc(C(=O)O)c(C(=O)NC)c%14)ccc%13C(=O)O)cc%12C)c(C(F)(F)F)c%11)cc%10)cc9C)c(C(F)(F)F)c8)cc7C(F)(F)F)c(C)c6)cc5)cc4C(F)(F)F)c(C)c3)c2)C(F)(F)F)ccc1C(=O)O.CCc1ccc(-c2ccc(CC(=O)c3ccc(C(C)=O)cc3)cc2C)c(C(F)(F)F)c1.CNC(=O)c1cc(-c2ccc(C(=O)O)c(C(=O)Nc3ccc(-c4ccc(CC(=O)c5ccc(C(=O)Cc6ccc(-c7ccc(NC(=O)c8cc(C(C)(c9ccc(C(=O)O)c(C(=O)NC)c9)C(F)(F)F)ccc8C(N)=O)cc7C(F)(F)F)c(C)c6)cc5)cc4C(F)(F)F)c(C)c3)c2)ccc1C(=O)O.Cc1cc(N)ccc1-c1ccc(N)cc1C(F)(F)F.Cc1cc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(C)C5=O)cc3C2=O)ccc1-c1ccc(CC(=O)c2ccc(C(=O)Cc3ccc(-c4ccc(NC(=O)c5cc(C(C)(c6ccc7c(c6)C(=O)N(C)C7=O)C(F)(F)F)ccc5C(=O)Nc5ccc(-c6ccc(CC(=O)c7ccc(C(=O)Cc8ccc(-c9ccc(N%10C(=O)c%11ccc(C(C)(c%12ccc%13c(c%12)C(=O)N(C)C%13=O)C(F)(F)F)cc%11C%10=O)cc9C)c(C(F)(F)F)c8)cc7)cc6C)c(C(F)(F)F)c5)cc4C(F)(F)F)c(C)c3)cc2)cc1C(F)(F)F.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21.[2H][B].[3H]F
InChIInChI=1S/C134H98F18N6O21.C133H87F18N7O16.C75H56F9N5O13.C26H23F3O2.C19H9F3O6.C16H6O6.C14H13F3N2.BH.FH/c1-10-111(159)101-59-79(26-40-96(101)122(170)171)127(6,133(147,148)149)82-28-42-100(126(178)179)106(62-82)121(169)156-84-30-44-90(68(5)50-84)92-36-14-72(52-108(92)130(138,139)140)56-115(163)76-19-15-73(16-20-76)112(160)53-69-11-33-87(65(2)47-69)93-45-31-85(63-109(93)131(141,142)143)157-118(166)95-39-25-80(128(7,134(150,151)152)81-27-41-99(125(176)177)105(61-81)117(165)154-9)60-104(95)120(168)158-86-32-46-94(110(64-86)132(144,145)146)88-34-12-70(48-66(88)3)54-113(161)74-17-21-75(22-18-74)114(162)55-71-13-35-91(107(51-71)129(135,136)137)89-43-29-83(49-67(89)4)155-119(167)103-58-78(24-38-98(103)124(174)175)77-23-37-97(123(172)173)102(57-77)116(164)153-8;1-64-46-68(52-110(159)72-14-18-75(19-15-72)113(162)55-71-13-35-91(107(51-71)129(137,138)139)89-45-31-85(49-67(89)4)158-123(172)99-41-27-81(61-105(99)125(158)174)127(6,133(149,150)151)80-26-40-97-104(60-80)121(170)156(9)118(97)167)10-32-86(64)92-42-28-82(62-108(92)130(140,141)142)152-114(163)94-38-24-78(126(5,132(146,147)148)79-25-39-96-103(59-79)120(169)155(8)117(96)166)58-100(94)115(164)153-83-29-43-93(109(63-83)131(143,144)145)87-33-11-69(47-65(87)2)53-111(160)73-16-20-74(21-17-73)112(161)54-70-12-34-90(106(50-70)128(134,135)136)88-44-30-84(48-66(88)3)157-122(171)98-37-23-77(57-102(98)124(157)173)76-22-36-95-101(56-76)119(168)154(7)116(95)165;1-36-26-38(6-18-48(36)51-25-17-47(35-61(51)74(79,80)81)89-68(96)58-33-44(14-22-52(58)64(85)92)72(3,75(82,83)84)45-15-23-55(71(101)102)59(34-45)66(94)87-5)29-62(90)40-8-10-41(11-9-40)63(91)30-39-7-19-50(60(28-39)73(76,77)78)49-24-16-46(27-37(49)2)88-67(95)57-32-43(13-21-54(57)70(99)100)42-12-20-53(69(97)98)56(31-42)65(93)86-4;1-4-18-5-12-23(24(14-18)26(27,28)29)22-11-6-19(13-16(22)2)15-25(31)21-9-7-20(8-10-21)17(3)30;1-18(19(20,21)22,8-2-4-10-12(6-8)16(25)27-14(10)23)9-3-5-11-13(7-9)17(26)28-15(11)24;17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18;1-8-6-9(18)2-4-11(8)12-5-3-10(19)7-13(12)14(15,16)17;;/h11-52,57-64H,10,53-56H2,1-9H3,(H,153,164)(H,154,165)(H,155,167)(H,156,169)(H,157,166)(H,158,168)(H,170,171)(H,172,173)(H,174,175)(H,176,177)(H,178,179);10-51,56-63H,52-55H2,1-9H3,(H,152,163)(H,153,164);6-28,31-35H,29-30H2,1-5H3,(H2,85,92)(H,86,93)(H,87,94)(H,88,95)(H,89,96)(H,97,98)(H,99,100)(H,101,102);5-14H,4,15H2,1-3H3;2-7H,1H3;1-6H;2-7H,18-19H2,1H3;2*1H/i;;;;;;;1D;/hT
InChIKeyMCJVTXFLTYAXEA-RWVIFLETSA-N
MW7667.73 g/mol
LogP87.98
Rot. Bonds96

About CID 158320339

CID 158320339 (PubChem CID 158320339) has the molecular formula C417H294BF55N20O64 and a molecular weight of 7667.73 g/mol.

Molecular Properties

Compound NameCID 158320339
PubChem CID158320339
Molecular FormulaC417H294BF55N20O64
Molecular Weight7667.73 g/mol
Exact Mass7662.97
IUPAC Name—
SMILESCC(c1ccc2c(c1)C(=O)OC2=O)(c1ccc2c(c1)C(=O)OC2=O)C(F)(F)F.CCC(=O)c1cc(C(C)(c2ccc(C(=O)O)c(C(=O)Nc3ccc(-c4ccc(CC(=O)c5ccc(C(=O)Cc6ccc(-c7ccc(NC(=O)c8ccc(C(C)(c9ccc(C(=O)O)c(C(=O)NC)c9)C(F)(F)F)cc8C(=O)Nc8ccc(-c9ccc(CC(=O)c%10ccc(C(=O)Cc%11ccc(-c%12ccc(NC(=O)c%13cc(-c%14ccc(C(=O)O)c(C(=O)NC)c%14)ccc%13C(=O)O)cc%12C)c(C(F)(F)F)c%11)cc%10)cc9C)c(C(F)(F)F)c8)cc7C(F)(F)F)c(C)c6)cc5)cc4C(F)(F)F)c(C)c3)c2)C(F)(F)F)ccc1C(=O)O.CCc1ccc(-c2ccc(CC(=O)c3ccc(C(C)=O)cc3)cc2C)c(C(F)(F)F)c1.CNC(=O)c1cc(-c2ccc(C(=O)O)c(C(=O)Nc3ccc(-c4ccc(CC(=O)c5ccc(C(=O)Cc6ccc(-c7ccc(NC(=O)c8cc(C(C)(c9ccc(C(=O)O)c(C(=O)NC)c9)C(F)(F)F)ccc8C(N)=O)cc7C(F)(F)F)c(C)c6)cc5)cc4C(F)(F)F)c(C)c3)c2)ccc1C(=O)O.Cc1cc(N)ccc1-c1ccc(N)cc1C(F)(F)F.Cc1cc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(C)C5=O)cc3C2=O)ccc1-c1ccc(CC(=O)c2ccc(C(=O)Cc3ccc(-c4ccc(NC(=O)c5cc(C(C)(c6ccc7c(c6)C(=O)N(C)C7=O)C(F)(F)F)ccc5C(=O)Nc5ccc(-c6ccc(CC(=O)c7ccc(C(=O)Cc8ccc(-c9ccc(N%10C(=O)c%11ccc(C(C)(c%12ccc%13c(c%12)C(=O)N(C)C%13=O)C(F)(F)F)cc%11C%10=O)cc9C)c(C(F)(F)F)c8)cc7)cc6C)c(C(F)(F)F)c5)cc4C(F)(F)F)c(C)c3)cc2)cc1C(F)(F)F.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21.[2H][B].[3H]F
InChIInChI=1S/C134H98F18N6O21.C133H87F18N7O16.C75H56F9N5O13.C26H23F3O2.C19H9F3O6.C16H6O6.C14H13F3N2.BH.FH/c1-10-111(159)101-59-79(26-40-96(101)122(170)171)127(6,133(147,148)149)82-28-42-100(126(178)179)106(62-82)121(169)156-84-30-44-90(68(5)50-84)92-36-14-72(52-108(92)130(138,139)140)56-115(163)76-19-15-73(16-20-76)112(160)53-69-11-33-87(65(2)47-69)93-45-31-85(63-109(93)131(141,142)143)157-118(166)95-39-25-80(128(7,134(150,151)152)81-27-41-99(125(176)177)105(61-81)117(165)154-9)60-104(95)120(168)158-86-32-46-94(110(64-86)132(144,145)146)88-34-12-70(48-66(88)3)54-113(161)74-17-21-75(22-18-74)114(162)55-71-13-35-91(107(51-71)129(135,136)137)89-43-29-83(49-67(89)4)155-119(167)103-58-78(24-38-98(103)124(174)175)77-23-37-97(123(172)173)102(57-77)116(164)153-8;1-64-46-68(52-110(159)72-14-18-75(19-15-72)113(162)55-71-13-35-91(107(51-71)129(137,138)139)89-45-31-85(49-67(89)4)158-123(172)99-41-27-81(61-105(99)125(158)174)127(6,133(149,150)151)80-26-40-97-104(60-80)121(170)156(9)118(97)167)10-32-86(64)92-42-28-82(62-108(92)130(140,141)142)152-114(163)94-38-24-78(126(5,132(146,147)148)79-25-39-96-103(59-79)120(169)155(8)117(96)166)58-100(94)115(164)153-83-29-43-93(109(63-83)131(143,144)145)87-33-11-69(47-65(87)2)53-111(160)73-16-20-74(21-17-73)112(161)54-70-12-34-90(106(50-70)128(134,135)136)88-44-30-84(48-66(88)3)157-122(171)98-37-23-77(57-102(98)124(157)173)76-22-36-95-101(56-76)119(168)154(7)116(95)165;1-36-26-38(6-18-48(36)51-25-17-47(35-61(51)74(79,80)81)89-68(96)58-33-44(14-22-52(58)64(85)92)72(3,75(82,83)84)45-15-23-55(71(101)102)59(34-45)66(94)87-5)29-62(90)40-8-10-41(11-9-40)63(91)30-39-7-19-50(60(28-39)73(76,77)78)49-24-16-46(27-37(49)2)88-67(95)57-32-43(13-21-54(57)70(99)100)42-12-20-53(69(97)98)56(31-42)65(93)86-4;1-4-18-5-12-23(24(14-18)26(27,28)29)22-11-6-19(13-16(22)2)15-25(31)21-9-7-20(8-10-21)17(3)30;1-18(19(20,21)22,8-2-4-10-12(6-8)16(25)27-14(10)23)9-3-5-11-13(7-9)17(26)28-15(11)24;17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18;1-8-6-9(18)2-4-11(8)12-5-3-10(19)7-13(12)14(15,16)17;;/h11-52,57-64H,10,53-56H2,1-9H3,(H,153,164)(H,154,165)(H,155,167)(H,156,169)(H,157,166)(H,158,168)(H,170,171)(H,172,173)(H,174,175)(H,176,177)(H,178,179);10-51,56-63H,52-55H2,1-9H3,(H,152,163)(H,153,164);6-28,31-35H,29-30H2,1-5H3,(H2,85,92)(H,86,93)(H,87,94)(H,88,95)(H,89,96)(H,97,98)(H,99,100)(H,101,102);5-14H,4,15H2,1-3H3;2-7H,1H3;1-6H;2-7H,18-19H2,1H3;2*1H/i;;;;;;;1D;/hT
InChIKeyMCJVTXFLTYAXEA-RWVIFLETSA-N
XLogP87.98
TPSA1325.02 Ų
H-Bond Donors23
H-Bond Acceptors58
Rotatable Bonds96
Heavy Atoms557
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5007667.73
LogP ≤ 587.98
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1058

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Frequently Asked Questions

What is the IUPAC name of CID 158320339?
The IUPAC name of CID 158320339 (CID 158320339) is not available.
What is the SMILES notation for CID 158320339?
The canonical SMILES for CID 158320339 is CC(c1ccc2c(c1)C(=O)OC2=O)(c1ccc2c(c1)C(=O)OC2=O)C(F)(F)F.CCC(=O)c1cc(C(C)(c2ccc(C(=O)O)c(C(=O)Nc3ccc(-c4ccc(CC(=O)c5ccc(C(=O)Cc6ccc(-c7ccc(NC(=O)c8ccc(C(C)(c9ccc(C(=O)O)c(C(=O)NC)c9)C(F)(F)F)cc8C(=O)Nc8ccc(-c9ccc(CC(=O)c%10ccc(C(=O)Cc%11ccc(-c%12ccc(NC(=O)c%13cc(-c%14ccc(C(=O)O)c(C(=O)NC)c%14)ccc%13C(=O)O)cc%12C)c(C(F)(F)F)c%11)cc%10)cc9C)c(C(F)(F)F)c8)cc7C(F)(F)F)c(C)c6)cc5)cc4C(F)(F)F)c(C)c3)c2)C(F)(F)F)ccc1C(=O)O.CCc1ccc(-c2ccc(CC(=O)c3ccc(C(C)=O)cc3)cc2C)c(C(F)(F)F)c1.CNC(=O)c1cc(-c2ccc(C(=O)O)c(C(=O)Nc3ccc(-c4ccc(CC(=O)c5ccc(C(=O)Cc6ccc(-c7ccc(NC(=O)c8cc(C(C)(c9ccc(C(=O)O)c(C(=O)NC)c9)C(F)(F)F)ccc8C(N)=O)cc7C(F)(F)F)c(C)c6)cc5)cc4C(F)(F)F)c(C)c3)c2)ccc1C(=O)O.Cc1cc(N)ccc1-c1ccc(N)cc1C(F)(F)F.Cc1cc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(C)C5=O)cc3C2=O)ccc1-c1ccc(CC(=O)c2ccc(C(=O)Cc3ccc(-c4ccc(NC(=O)c5cc(C(C)(c6ccc7c(c6)C(=O)N(C)C7=O)C(F)(F)F)ccc5C(=O)Nc5ccc(-c6ccc(CC(=O)c7ccc(C(=O)Cc8ccc(-c9ccc(N%10C(=O)c%11ccc(C(C)(c%12ccc%13c(c%12)C(=O)N(C)C%13=O)C(F)(F)F)cc%11C%10=O)cc9C)c(C(F)(F)F)c8)cc7)cc6C)c(C(F)(F)F)c5)cc4C(F)(F)F)c(C)c3)cc2)cc1C(F)(F)F.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21.[2H][B].[3H]F.
What is the InChIKey of CID 158320339?
The InChIKey is MCJVTXFLTYAXEA-RWVIFLETSA-N. The full InChI is InChI=1S/C134H98F18N6O21.C133H87F18N7O16.C75H56F9N5O13.C26H23F3O2.C19H9F3O6.C16H6O6.C14H13F3N2.BH.FH/c1-10-111(159)101-59-79(26-40-96(101)122(170)171)127(6,133(147,148)149)82-28-42-100(126(178)179)106(62-82)121(169)156-84-30-44-90(68(5)50-84)92-36-14-72(52-108(92)130(138,139)140)56-115(163)76-19-15-73(16-20-76)112(160)53-69-11-33-87(65(2)47-69)93-45-31-85(63-109(93)131(141,142)143)157-118(166)95-39-25-80(128(7,134(150,151)152)81-27-41-99(125(176)177)105(61-81)117(165)154-9)60-104(95)120(168)158-86-32-46-94(110(64-86)132(144,145)146)88-34-12-70(48-66(88)3)54-113(161)74-17-21-75(22-18-74)114(162)55-71-13-35-91(107(51-71)129(135,136)137)89-43-29-83(49-67(89)4)155-119(167)103-58-78(24-38-98(103)124(174)175)77-23-37-97(123(172)173)102(57-77)116(164)153-8;1-64-46-68(52-110(159)72-14-18-75(19-15-72)113(162)55-71-13-35-91(107(51-71)129(137,138)139)89-45-31-85(49-67(89)4)158-123(172)99-41-27-81(61-105(99)125(158)174)127(6,133(149,150)151)80-26-40-97-104(60-80)121(170)156(9)118(97)167)10-32-86(64)92-42-28-82(62-108(92)130(140,141)142)152-114(163)94-38-24-78(126(5,132(146,147)148)79-25-39-96-103(59-79)120(169)155(8)117(96)166)58-100(94)115(164)153-83-29-43-93(109(63-83)131(143,144)145)87-33-11-69(47-65(87)2)53-111(160)73-16-20-74(21-17-73)112(161)54-70-12-34-90(106(50-70)128(134,135)136)88-44-30-84(48-66(88)3)157-122(171)98-37-23-77(57-102(98)124(157)173)76-22-36-95-101(56-76)119(168)154(7)116(95)165;1-36-26-38(6-18-48(36)51-25-17-47(35-61(51)74(79,80)81)89-68(96)58-33-44(14-22-52(58)64(85)92)72(3,75(82,83)84)45-15-23-55(71(101)102)59(34-45)66(94)87-5)29-62(90)40-8-10-41(11-9-40)63(91)30-39-7-19-50(60(28-39)73(76,77)78)49-24-16-46(27-37(49)2)88-67(95)57-32-43(13-21-54(57)70(99)100)42-12-20-53(69(97)98)56(31-42)65(93)86-4;1-4-18-5-12-23(24(14-18)26(27,28)29)22-11-6-19(13-16(22)2)15-25(31)21-9-7-20(8-10-21)17(3)30;1-18(19(20,21)22,8-2-4-10-12(6-8)16(25)27-14(10)23)9-3-5-11-13(7-9)17(26)28-15(11)24;17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18;1-8-6-9(18)2-4-11(8)12-5-3-10(19)7-13(12)14(15,16)17;;/h11-52,57-64H,10,53-56H2,1-9H3,(H,153,164)(H,154,165)(H,155,167)(H,156,169)(H,157,166)(H,158,168)(H,170,171)(H,172,173)(H,174,175)(H,176,177)(H,178,179);10-51,56-63H,52-55H2,1-9H3,(H,152,163)(H,153,164);6-28,31-35H,29-30H2,1-5H3,(H2,85,92)(H,86,93)(H,87,94)(H,88,95)(H,89,96)(H,97,98)(H,99,100)(H,101,102);5-14H,4,15H2,1-3H3;2-7H,1H3;1-6H;2-7H,18-19H2,1H3;2*1H/i;;;;;;;1D;/hT.
What are the key properties of CID 158320339?
CID 158320339 has a molecular weight of 7667.73 g/mol, XLogP of 87.98, 96 rotatable bonds, 23 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158320339 is sourced from PubChem (CID 158320339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).