1-(24-acetyl-9,9,18,18,27,27-hexahexyl-15-prop-1-en-2-yl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl)ethanone;[(Z)-1-[4-[24-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-15-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]phenyl]ethylideneamino] acetate;1-(24-acetyl-9,18,27-trihexyl-15-prop-1-en-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-6-yl)ethanone;[(E)-[(18E,27E)-18,27-bis(acetyloxyimino)-6,15,24-tris(N-ethylanilino)-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenylidene]amino] acetate

C269H322N12O16 — CID 172937178

IUPAC1-(24-acetyl-9,9,18,18,27,27-hexahexyl-15-prop-1-en-2-yl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl)ethanone;[(Z)-1-[4-[24-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-15-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]phenyl]ethylideneamino] acetate;1-(24-acetyl-9,18,27-trihexyl-15-prop-1-en-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-6-yl)ethanone;[(E)-[(18E,27E)-18,27-bis(acetyloxyimino)-6,15,24-tris(N-ethylanilino)-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenylidene]amino] acetate
SMILESC=C(C)c1ccc2c(c1)C(CCCCCC)(CCCCCC)c1c-2c2c(c3c1-c1ccc(C(C)=O)cc1C3(CCCCCC)CCCCCC)-c1ccc(C(C)=O)cc1C2(CCCCCC)CCCCCC.C=C(C)c1ccc2c3c(c4c5ccc(C(C)=O)cc5n(CCCCCC)c4c4c5ccc(C(C)=O)cc5n(CCCCCC)c34)n(CCCCCC)c2c1.CCCCCCC1(CCCCCC)c2cc(-c3ccc(/C(C)=N\OC(C)=O)cc3)ccc2-c2c1c1c(c3c2C(CCCCCC)(CCCCCC)c2cc(-c4ccc(/C(C)=N/OC(C)=O)cc4)ccc2-3)C(CCCCCC)(CCCCCC)c2cc(-c3ccc(/C(C)=N\OC(C)=O)cc3)ccc2-1.CCN(c1ccccc1)c1ccc2c(c1)/c(=N\OC(C)=O)c1c2c2/c(=N/OC(C)=O)c3cc(N(CC)c4ccccc4)ccc3c2c2/c(=N/OC(C)=O)c3cc(N(CC)c4ccccc4)ccc3c12
InChIInChI=1S/C93H117N3O6.C70H98O2.C57H48N6O6.C49H59N3O2/c1-13-19-25-31-55-91(56-32-26-20-14-2)82-61-76(73-43-37-70(38-44-73)64(7)94-100-67(10)97)49-52-79(82)85-88(91)86-80-53-50-77(74-45-39-71(40-46-74)65(8)95-101-68(11)98)62-83(80)92(57-33-27-21-15-3,58-34-28-22-16-4)90(86)87-81-54-51-78(75-47-41-72(42-48-75)66(9)96-102-69(12)99)63-84(81)93(89(85)87,59-35-29-23-17-5)60-36-30-24-18-6;1-11-17-23-29-41-68(42-30-24-18-12-2)59-47-53(50(7)8)35-38-56(59)62-65(68)63-57-39-36-54(51(9)71)48-60(57)70(45-33-27-21-15-5,46-34-28-22-16-6)67(63)64-58-40-37-55(52(10)72)49-61(58)69(66(62)64,43-31-25-19-13-3)44-32-26-20-14-4;1-7-61(37-19-13-10-14-20-37)40-25-28-43-46(31-40)55(58-67-34(4)64)52-49(43)53-51(45-30-27-42(33-48(45)56(53)59-68-35(5)65)63(9-3)39-23-17-12-18-24-39)54-50(52)44-29-26-41(32-47(44)57(54)60-69-36(6)66)62(8-2)38-21-15-11-16-22-38;1-8-11-14-17-26-50-41-29-35(32(4)5)20-23-38(41)44-47(50)45-39-24-21-36(33(6)53)30-42(39)52(28-19-16-13-10-3)49(45)46-40-25-22-37(34(7)54)31-43(40)51(48(44)46)27-18-15-12-9-2/h37-54,61-63H,13-36,55-60H2,1-12H3;35-40,47-49H,7,11-34,41-46H2,1-6,8-10H3;10-33H,7-9H2,1-6H3;20-25,29-31H,4,8-19,26-28H2,1-3,5-7H3/b94-64-,95-65-,96-66+;;58-55+,59-56+,60-57+;
InChIKeyKMMMKVXLDABMQF-KLRGJQBGSA-N
MW3979.60 g/mol
LogP73.64
Rot. Bonds102

About 1-(24-acetyl-9,9,18,18,27,27-hexahexyl-15-prop-1-en-2-yl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl)ethanone;[(Z)-1-[4-[24-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-15-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]phenyl]ethylideneamino] acetate;1-(24-acetyl-9,18,27-trihexyl-15-prop-1-en-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-6-yl)ethanone;[(E)-[(18E,27E)-18,27-bis(acetyloxyimino)-6,15,24-tris(N-ethylanilino)-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenylidene]amino] acetate

1-(24-acetyl-9,9,18,18,27,27-hexahexyl-15-prop-1-en-2-yl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl)ethanone;[(Z)-1-[4-[24-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-15-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]phenyl]ethylideneamino] acetate;1-(24-acetyl-9,18,27-trihexyl-15-prop-1-en-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-6-yl)ethanone;[(E)-[(18E,27E)-18,27-bis(acetyloxyimino)-6,15,24-tris(N-ethylanilino)-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenylidene]amino] acetate (PubChem CID 172937178) has the molecular formula C269H322N12O16 and a molecular weight of 3979.60 g/mol. Its IUPAC name is 1-(24-acetyl-9,9,18,18,27,27-hexahexyl-15-prop-1-en-2-yl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl)ethanone;[(Z)-1-[4-[24-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-15-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]phenyl]ethylideneamino] acetate;1-(24-acetyl-9,18,27-trihexyl-15-prop-1-en-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-6-yl)ethanone;[(E)-[(18E,27E)-18,27-bis(acetyloxyimino)-6,15,24-tris(N-ethylanilino)-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenylidene]amino] acetate.

Molecular Properties

Compound Name1-(24-acetyl-9,9,18,18,27,27-hexahexyl-15-prop-1-en-2-yl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl)ethanone;[(Z)-1-[4-[24-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-15-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]phenyl]ethylideneamino] acetate;1-(24-acetyl-9,18,27-trihexyl-15-prop-1-en-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-6-yl)ethanone;[(E)-[(18E,27E)-18,27-bis(acetyloxyimino)-6,15,24-tris(N-ethylanilino)-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenylidene]amino] acetate
PubChem CID172937178
Molecular FormulaC269H322N12O16
Molecular Weight3979.60 g/mol
Exact Mass3976.48
IUPAC Name1-(24-acetyl-9,9,18,18,27,27-hexahexyl-15-prop-1-en-2-yl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl)ethanone;[(Z)-1-[4-[24-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-15-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]phenyl]ethylideneamino] acetate;1-(24-acetyl-9,18,27-trihexyl-15-prop-1-en-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-6-yl)ethanone;[(E)-[(18E,27E)-18,27-bis(acetyloxyimino)-6,15,24-tris(N-ethylanilino)-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenylidene]amino] acetate
SMILESC=C(C)c1ccc2c(c1)C(CCCCCC)(CCCCCC)c1c-2c2c(c3c1-c1ccc(C(C)=O)cc1C3(CCCCCC)CCCCCC)-c1ccc(C(C)=O)cc1C2(CCCCCC)CCCCCC.C=C(C)c1ccc2c3c(c4c5ccc(C(C)=O)cc5n(CCCCCC)c4c4c5ccc(C(C)=O)cc5n(CCCCCC)c34)n(CCCCCC)c2c1.CCCCCCC1(CCCCCC)c2cc(-c3ccc(/C(C)=N\OC(C)=O)cc3)ccc2-c2c1c1c(c3c2C(CCCCCC)(CCCCCC)c2cc(-c4ccc(/C(C)=N/OC(C)=O)cc4)ccc2-3)C(CCCCCC)(CCCCCC)c2cc(-c3ccc(/C(C)=N\OC(C)=O)cc3)ccc2-1.CCN(c1ccccc1)c1ccc2c(c1)/c(=N\OC(C)=O)c1c2c2/c(=N/OC(C)=O)c3cc(N(CC)c4ccccc4)ccc3c2c2/c(=N/OC(C)=O)c3cc(N(CC)c4ccccc4)ccc3c12
InChIInChI=1S/C93H117N3O6.C70H98O2.C57H48N6O6.C49H59N3O2/c1-13-19-25-31-55-91(56-32-26-20-14-2)82-61-76(73-43-37-70(38-44-73)64(7)94-100-67(10)97)49-52-79(82)85-88(91)86-80-53-50-77(74-45-39-71(40-46-74)65(8)95-101-68(11)98)62-83(80)92(57-33-27-21-15-3,58-34-28-22-16-4)90(86)87-81-54-51-78(75-47-41-72(42-48-75)66(9)96-102-69(12)99)63-84(81)93(89(85)87,59-35-29-23-17-5)60-36-30-24-18-6;1-11-17-23-29-41-68(42-30-24-18-12-2)59-47-53(50(7)8)35-38-56(59)62-65(68)63-57-39-36-54(51(9)71)48-60(57)70(45-33-27-21-15-5,46-34-28-22-16-6)67(63)64-58-40-37-55(52(10)72)49-61(58)69(66(62)64,43-31-25-19-13-3)44-32-26-20-14-4;1-7-61(37-19-13-10-14-20-37)40-25-28-43-46(31-40)55(58-67-34(4)64)52-49(43)53-51(45-30-27-42(33-48(45)56(53)59-68-35(5)65)63(9-3)39-23-17-12-18-24-39)54-50(52)44-29-26-41(32-47(44)57(54)60-69-36(6)66)62(8-2)38-21-15-11-16-22-38;1-8-11-14-17-26-50-41-29-35(32(4)5)20-23-38(41)44-47(50)45-39-24-21-36(33(6)53)30-42(39)52(28-19-16-13-10-3)49(45)46-40-25-22-37(34(7)54)31-43(40)51(48(44)46)27-18-15-12-9-2/h37-54,61-63H,13-36,55-60H2,1-12H3;35-40,47-49H,7,11-34,41-46H2,1-6,8-10H3;10-33H,7-9H2,1-6H3;20-25,29-31H,4,8-19,26-28H2,1-3,5-7H3/b94-64-,95-65-,96-66+;;58-55+,59-56+,60-57+;
InChIKeyKMMMKVXLDABMQF-KLRGJQBGSA-N
XLogP73.64
TPSA324.75 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds102
Heavy Atoms297
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003979.60
LogP ≤ 573.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Analyze 1-(24-acetyl-9,9,18,18,27,27-hexahexyl-15-prop-1-en-2-yl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl)ethanone;[(Z)-1-[4-[24-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-15-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]phenyl]ethylideneamino] acetate;1-(24-acetyl-9,18,27-trihexyl-15-prop-1-en-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-6-yl)ethanone;[(E)-[(18E,27E)-18,27-bis(acetyloxyimino)-6,15,24-tris(N-ethylanilino)-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenylidene]amino] acetate with MolForge

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Related Compounds

[1-[15,24-bis(N-acetyloxy-C-methylcarbonimidoyl)-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]ethylideneamino] acetate
CID 123309263
1-[4-(9,9-dihexylfluoren-2-yl)phenyl]ethanone
CID 142722854
3-[15,24-bis[9-ethyl-6-(9,9'-spirobi[fluorene]-2-yl)carbazol-3-yl]-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]-9-ethyl-6-(9,9'-spirobi[fluorene]-2-yl)carbazole
CID 122376268
3-[1-(9,9-dihexylfluoren-2-yl)ethenyl]-9-hexylcarbazole
CID 174775748
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
9,9-dioctyl-2-N,7-N-diphenyl-2-N,7-N-bis[4-[4-[4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]phenyl]fluorene-2,7-diamine
CID 59566452
3-[4-[7-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]anilino]phenyl]-9,9-dioctylfluoren-2-yl]-N-[4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]phenyl]anilino]benzoic acid
CID 101050467
methane;2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)-9-octylcarbazole
CID 158208152
N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082
4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)benzoic acid;6-methyl-2-[4-(N-(3-methylphenyl)anilino)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 91467704
9,9,18,18,27,27-hexahexyl-4,15,23-tris[4-[4-(4-phenylphenyl)phenyl]phenyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene
CID 102513210
9,9,18,18,27,27-hexahexyl-4,15,23-tris[4-(4-phenylphenyl)phenyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene
CID 102513212

Frequently Asked Questions

What is the IUPAC name of 1-(24-acetyl-9,9,18,18,27,27-hexahexyl-15-prop-1-en-2-yl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl)ethanone;[(Z)-1-[4-[24-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-15-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]phenyl]ethylideneamino] acetate;1-(24-acetyl-9,18,27-trihexyl-15-prop-1-en-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-6-yl)ethanone;[(E)-[(18E,27E)-18,27-bis(acetyloxyimino)-6,15,24-tris(N-ethylanilino)-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenylidene]amino] acetate?
The IUPAC name of 1-(24-acetyl-9,9,18,18,27,27-hexahexyl-15-prop-1-en-2-yl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl)ethanone;[(Z)-1-[4-[24-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-15-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]phenyl]ethylideneamino] acetate;1-(24-acetyl-9,18,27-trihexyl-15-prop-1-en-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-6-yl)ethanone;[(E)-[(18E,27E)-18,27-bis(acetyloxyimino)-6,15,24-tris(N-ethylanilino)-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenylidene]amino] acetate (CID 172937178) is 1-(24-acetyl-9,9,18,18,27,27-hexahexyl-15-prop-1-en-2-yl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl)ethanone;[(Z)-1-[4-[24-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-15-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]phenyl]ethylideneamino] acetate;1-(24-acetyl-9,18,27-trihexyl-15-prop-1-en-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-6-yl)ethanone;[(E)-[(18E,27E)-18,27-bis(acetyloxyimino)-6,15,24-tris(N-ethylanilino)-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenylidene]amino] acetate.
What is the SMILES notation for 1-(24-acetyl-9,9,18,18,27,27-hexahexyl-15-prop-1-en-2-yl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl)ethanone;[(Z)-1-[4-[24-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-15-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]phenyl]ethylideneamino] acetate;1-(24-acetyl-9,18,27-trihexyl-15-prop-1-en-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-6-yl)ethanone;[(E)-[(18E,27E)-18,27-bis(acetyloxyimino)-6,15,24-tris(N-ethylanilino)-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenylidene]amino] acetate?
The canonical SMILES for 1-(24-acetyl-9,9,18,18,27,27-hexahexyl-15-prop-1-en-2-yl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl)ethanone;[(Z)-1-[4-[24-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-15-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]phenyl]ethylideneamino] acetate;1-(24-acetyl-9,18,27-trihexyl-15-prop-1-en-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-6-yl)ethanone;[(E)-[(18E,27E)-18,27-bis(acetyloxyimino)-6,15,24-tris(N-ethylanilino)-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenylidene]amino] acetate is C=C(C)c1ccc2c(c1)C(CCCCCC)(CCCCCC)c1c-2c2c(c3c1-c1ccc(C(C)=O)cc1C3(CCCCCC)CCCCCC)-c1ccc(C(C)=O)cc1C2(CCCCCC)CCCCCC.C=C(C)c1ccc2c3c(c4c5ccc(C(C)=O)cc5n(CCCCCC)c4c4c5ccc(C(C)=O)cc5n(CCCCCC)c34)n(CCCCCC)c2c1.CCCCCCC1(CCCCCC)c2cc(-c3ccc(/C(C)=N\OC(C)=O)cc3)ccc2-c2c1c1c(c3c2C(CCCCCC)(CCCCCC)c2cc(-c4ccc(/C(C)=N/OC(C)=O)cc4)ccc2-3)C(CCCCCC)(CCCCCC)c2cc(-c3ccc(/C(C)=N\OC(C)=O)cc3)ccc2-1.CCN(c1ccccc1)c1ccc2c(c1)/c(=N\OC(C)=O)c1c2c2/c(=N/OC(C)=O)c3cc(N(CC)c4ccccc4)ccc3c2c2/c(=N/OC(C)=O)c3cc(N(CC)c4ccccc4)ccc3c12.
What is the InChIKey of 1-(24-acetyl-9,9,18,18,27,27-hexahexyl-15-prop-1-en-2-yl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl)ethanone;[(Z)-1-[4-[24-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-15-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]phenyl]ethylideneamino] acetate;1-(24-acetyl-9,18,27-trihexyl-15-prop-1-en-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-6-yl)ethanone;[(E)-[(18E,27E)-18,27-bis(acetyloxyimino)-6,15,24-tris(N-ethylanilino)-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenylidene]amino] acetate?
The InChIKey is KMMMKVXLDABMQF-KLRGJQBGSA-N. The full InChI is InChI=1S/C93H117N3O6.C70H98O2.C57H48N6O6.C49H59N3O2/c1-13-19-25-31-55-91(56-32-26-20-14-2)82-61-76(73-43-37-70(38-44-73)64(7)94-100-67(10)97)49-52-79(82)85-88(91)86-80-53-50-77(74-45-39-71(40-46-74)65(8)95-101-68(11)98)62-83(80)92(57-33-27-21-15-3,58-34-28-22-16-4)90(86)87-81-54-51-78(75-47-41-72(42-48-75)66(9)96-102-69(12)99)63-84(81)93(89(85)87,59-35-29-23-17-5)60-36-30-24-18-6;1-11-17-23-29-41-68(42-30-24-18-12-2)59-47-53(50(7)8)35-38-56(59)62-65(68)63-57-39-36-54(51(9)71)48-60(57)70(45-33-27-21-15-5,46-34-28-22-16-6)67(63)64-58-40-37-55(52(10)72)49-61(58)69(66(62)64,43-31-25-19-13-3)44-32-26-20-14-4;1-7-61(37-19-13-10-14-20-37)40-25-28-43-46(31-40)55(58-67-34(4)64)52-49(43)53-51(45-30-27-42(33-48(45)56(53)59-68-35(5)65)63(9-3)39-23-17-12-18-24-39)54-50(52)44-29-26-41(32-47(44)57(54)60-69-36(6)66)62(8-2)38-21-15-11-16-22-38;1-8-11-14-17-26-50-41-29-35(32(4)5)20-23-38(41)44-47(50)45-39-24-21-36(33(6)53)30-42(39)52(28-19-16-13-10-3)49(45)46-40-25-22-37(34(7)54)31-43(40)51(48(44)46)27-18-15-12-9-2/h37-54,61-63H,13-36,55-60H2,1-12H3;35-40,47-49H,7,11-34,41-46H2,1-6,8-10H3;10-33H,7-9H2,1-6H3;20-25,29-31H,4,8-19,26-28H2,1-3,5-7H3/b94-64-,95-65-,96-66+;;58-55+,59-56+,60-57+;.
What are the key properties of 1-(24-acetyl-9,9,18,18,27,27-hexahexyl-15-prop-1-en-2-yl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl)ethanone;[(Z)-1-[4-[24-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-15-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]phenyl]ethylideneamino] acetate;1-(24-acetyl-9,18,27-trihexyl-15-prop-1-en-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-6-yl)ethanone;[(E)-[(18E,27E)-18,27-bis(acetyloxyimino)-6,15,24-tris(N-ethylanilino)-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenylidene]amino] acetate?
1-(24-acetyl-9,9,18,18,27,27-hexahexyl-15-prop-1-en-2-yl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl)ethanone;[(Z)-1-[4-[24-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-15-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]phenyl]ethylideneamino] acetate;1-(24-acetyl-9,18,27-trihexyl-15-prop-1-en-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-6-yl)ethanone;[(E)-[(18E,27E)-18,27-bis(acetyloxyimino)-6,15,24-tris(N-ethylanilino)-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenylidene]amino] acetate has a molecular weight of 3979.60 g/mol, XLogP of 73.64, 102 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(24-acetyl-9,9,18,18,27,27-hexahexyl-15-prop-1-en-2-yl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl)ethanone;[(Z)-1-[4-[24-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-15-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]phenyl]ethylideneamino] acetate;1-(24-acetyl-9,18,27-trihexyl-15-prop-1-en-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-6-yl)ethanone;[(E)-[(18E,27E)-18,27-bis(acetyloxyimino)-6,15,24-tris(N-ethylanilino)-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenylidene]amino] acetate is sourced from PubChem (CID 172937178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).