2-[2-(2-butoxyethoxy)ethoxy]ethanamine;[10-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-11,12-diaza-10-azoniatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methyl N-[2-[2-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[12-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]acetate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-[2-[2-(10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl 2-[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]acetate

C234H344F6N25O58+ — CID 157274578

IUPAC2-[2-(2-butoxyethoxy)ethoxy]ethanamine;[10-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-11,12-diaza-10-azoniatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methyl N-[2-[2-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[12-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]acetate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-[2-[2-(10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl 2-[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]acetate
SMILESCC(C)[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)OCC1C2CCc3n[nH]nc3CCC21)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Cc2ccc(OCC(=O)[C@@]3(O)[C@H](C)C[C@H]4[C@@H]5C[C@H](F)C6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@@]43C)cc2)cc1.CCCCOCCOCCOCCN.CCCCOCCOCCOCC[n+]1[nH]nc2c1CCC1C(CC2)C1COC(=O)NCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(OCC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)cc1)C(C)C.CCCCOCCOCCOCCn1nnc2c1CCC1C(CC2)C1COC(=O)NCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Cc2ccc(OCC(=O)[C@@]3(O)[C@H](C)C[C@H]4[C@@H]5C[C@H](F)C6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@@]43C)cc2)cc1)C(C)C
InChIInChI=1S/C81H116F2N8O20.C72H108F2N8O18.C71H96F2N8O17.C10H23NO3/c1-7-8-29-102-33-37-106-40-36-105-32-28-91-68-22-20-61-60(19-21-67(68)89-90-91)62(61)50-111-77(100)86-27-31-104-35-39-108-42-41-107-38-34-103-30-24-72(96)88-74(52(2)3)69(93)45-56(10-9-26-85-76(84)99)75(98)87-57-15-11-55(12-16-57)49-110-73(97)44-54-13-17-59(18-14-54)109-51-71(95)81(101)53(4)43-63-64-47-66(82)65-46-58(92)23-25-78(65,5)80(64,83)70(94)48-79(63,81)6;1-7-8-25-92-29-33-96-36-32-95-28-24-82-60-18-16-53-52(15-17-59(60)80-81-82)54(53)44-100-68(90)77-23-27-94-31-35-98-38-37-97-34-30-93-26-20-64(87)79-65(46(2)3)61(84)40-48(10-9-22-76-67(75)89)66(88)78-49-11-13-51(14-12-49)99-45-63(86)72(91)47(4)39-55-56-42-58(73)57-41-50(83)19-21-69(57,5)71(56,74)62(85)43-70(55,72)6;1-42(2)64(78-62(86)21-25-92-27-29-94-31-32-95-30-28-93-26-24-76-67(90)98-40-52-50-16-18-57-58(80-81-79-57)19-17-51(50)52)59(83)35-46(7-6-23-75-66(74)89)65(88)77-47-12-8-45(9-13-47)39-97-63(87)34-44-10-14-49(15-11-44)96-41-61(85)71(91)43(3)33-53-54-37-56(72)55-36-48(82)20-22-68(55,4)70(54,73)60(84)38-69(53,71)5;1-2-3-5-12-7-9-14-10-8-13-6-4-11/h11-18,23,25,46,52-53,56,60-64,66,70,74,94,101H,7-10,19-22,24,26-45,47-51H2,1-6H3,(H,86,100)(H,87,98)(H,88,96)(H3,84,85,99);11-14,19,21,41,46-48,52-56,58,62,65,85,91H,7-10,15-18,20,22-40,42-45H2,1-6H3,(H6,75,76,77,78,79,87,88,89,90);8-15,20,22,36,42-43,46,50-54,56,60,64,84,91H,6-7,16-19,21,23-35,37-41H2,1-5H3,(H,76,90)(H,77,88)(H,78,86)(H3,74,75,89)(H,79,80,81);2-11H2,1H3/p+1/t53-,56-,60?,61?,62?,63+,64+,66+,70+,74+,78+,79+,80+,81+;47-,48-,52?,53?,54?,55+,56+,58+,62+,65+,69+,70+,71+,72+;43-,46-,50?,51?,52?,53+,54+,56+,60+,64+,68+,69+,70+,71+;/m111./s1
InChIKeyHLMQUUXIZZUFGS-DJRFECQXSA-O
MW4549.43 g/mol
LogP19.76
Rot. Bonds139

About 2-[2-(2-butoxyethoxy)ethoxy]ethanamine;[10-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-11,12-diaza-10-azoniatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methyl N-[2-[2-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[12-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]acetate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-[2-[2-(10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl 2-[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]acetate

2-[2-(2-butoxyethoxy)ethoxy]ethanamine;[10-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-11,12-diaza-10-azoniatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methyl N-[2-[2-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[12-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]acetate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-[2-[2-(10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl 2-[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]acetate (PubChem CID 157274578) has the molecular formula C234H344F6N25O58+ and a molecular weight of 4549.43 g/mol. Its IUPAC name is 2-[2-(2-butoxyethoxy)ethoxy]ethanamine;[10-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-11,12-diaza-10-azoniatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methyl N-[2-[2-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[12-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]acetate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-[2-[2-(10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl 2-[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]acetate.

Molecular Properties

Compound Name2-[2-(2-butoxyethoxy)ethoxy]ethanamine;[10-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-11,12-diaza-10-azoniatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methyl N-[2-[2-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[12-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]acetate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-[2-[2-(10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl 2-[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]acetate
PubChem CID157274578
Molecular FormulaC234H344F6N25O58+
Molecular Weight4549.43 g/mol
Exact Mass4546.46
IUPAC Name2-[2-(2-butoxyethoxy)ethoxy]ethanamine;[10-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-11,12-diaza-10-azoniatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methyl N-[2-[2-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[12-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]acetate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-[2-[2-(10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl 2-[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]acetate
SMILESCC(C)[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)OCC1C2CCc3n[nH]nc3CCC21)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Cc2ccc(OCC(=O)[C@@]3(O)[C@H](C)C[C@H]4[C@@H]5C[C@H](F)C6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@@]43C)cc2)cc1.CCCCOCCOCCOCCN.CCCCOCCOCCOCC[n+]1[nH]nc2c1CCC1C(CC2)C1COC(=O)NCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(OCC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)cc1)C(C)C.CCCCOCCOCCOCCn1nnc2c1CCC1C(CC2)C1COC(=O)NCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Cc2ccc(OCC(=O)[C@@]3(O)[C@H](C)C[C@H]4[C@@H]5C[C@H](F)C6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@@]43C)cc2)cc1)C(C)C
InChIInChI=1S/C81H116F2N8O20.C72H108F2N8O18.C71H96F2N8O17.C10H23NO3/c1-7-8-29-102-33-37-106-40-36-105-32-28-91-68-22-20-61-60(19-21-67(68)89-90-91)62(61)50-111-77(100)86-27-31-104-35-39-108-42-41-107-38-34-103-30-24-72(96)88-74(52(2)3)69(93)45-56(10-9-26-85-76(84)99)75(98)87-57-15-11-55(12-16-57)49-110-73(97)44-54-13-17-59(18-14-54)109-51-71(95)81(101)53(4)43-63-64-47-66(82)65-46-58(92)23-25-78(65,5)80(64,83)70(94)48-79(63,81)6;1-7-8-25-92-29-33-96-36-32-95-28-24-82-60-18-16-53-52(15-17-59(60)80-81-82)54(53)44-100-68(90)77-23-27-94-31-35-98-38-37-97-34-30-93-26-20-64(87)79-65(46(2)3)61(84)40-48(10-9-22-76-67(75)89)66(88)78-49-11-13-51(14-12-49)99-45-63(86)72(91)47(4)39-55-56-42-58(73)57-41-50(83)19-21-69(57,5)71(56,74)62(85)43-70(55,72)6;1-42(2)64(78-62(86)21-25-92-27-29-94-31-32-95-30-28-93-26-24-76-67(90)98-40-52-50-16-18-57-58(80-81-79-57)19-17-51(50)52)59(83)35-46(7-6-23-75-66(74)89)65(88)77-47-12-8-45(9-13-47)39-97-63(87)34-44-10-14-49(15-11-44)96-41-61(85)71(91)43(3)33-53-54-37-56(72)55-36-48(82)20-22-68(55,4)70(54,73)60(84)38-69(53,71)5;1-2-3-5-12-7-9-14-10-8-13-6-4-11/h11-18,23,25,46,52-53,56,60-64,66,70,74,94,101H,7-10,19-22,24,26-45,47-51H2,1-6H3,(H,86,100)(H,87,98)(H,88,96)(H3,84,85,99);11-14,19,21,41,46-48,52-56,58,62,65,85,91H,7-10,15-18,20,22-40,42-45H2,1-6H3,(H6,75,76,77,78,79,87,88,89,90);8-15,20,22,36,42-43,46,50-54,56,60,64,84,91H,6-7,16-19,21,23-35,37-41H2,1-5H3,(H,76,90)(H,77,88)(H,78,86)(H3,74,75,89)(H,79,80,81);2-11H2,1H3/p+1/t53-,56-,60?,61?,62?,63+,64+,66+,70+,74+,78+,79+,80+,81+;47-,48-,52?,53?,54?,55+,56+,58+,62+,65+,69+,70+,71+,72+;43-,46-,50?,51?,52?,53+,54+,56+,60+,64+,68+,69+,70+,71+;/m111./s1
InChIKeyHLMQUUXIZZUFGS-DJRFECQXSA-O
XLogP19.76
TPSA1134.94 Ų
H-Bond Donors24
H-Bond Acceptors65
Rotatable Bonds139
Heavy Atoms323
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004549.43
LogP ≤ 519.76
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1065

Analyze 2-[2-(2-butoxyethoxy)ethoxy]ethanamine;[10-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-11,12-diaza-10-azoniatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methyl N-[2-[2-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[12-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]acetate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-[2-[2-(10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl 2-[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]acetate with MolForge

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Related Compounds

9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[4-[2-[(6S,9R,10S,13S,14S,16R,17R)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]anilino]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 134507263
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-[5-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]phenyl]carbamate
CID 157397695
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[(1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]carbamate
CID 160710125
(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-[2-[2-[(4R,5S,6S)-5-(pentylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[(4R,5R,6S)-10-[2-[2-[2-[2-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl)oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-11,12-diaza-10-azoniatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;methanamine
CID 159989932
[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2R,5S)-5-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[3-[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate
CID 161424851
[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-[[(2S)-2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-2-methylpropanoate
CID 175738712
[4-[(3S)-3-[[(2S)-6-[2-[2-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 3-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]propanoate
CID 160555990
(4S)-4-[3-[2-[2-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(2S)-1-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 175868051
2-[3-[2-[2-[2-[2-[[(1Z)-2-amino-3-[2-[[(5R)-5-[3-[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]cycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium
CID 162471533
(2R,5S)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-N-(4-methylphenyl)-4-oxoheptanamide;ethyl N-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]phenyl]carbamate
CID 161333605
[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 4-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-4-oxobutanoate;[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[4-[5-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 4-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-4-oxobutanoate;(2R,5S)-5-[3-[2-[2-[2-[2-[[4-[5-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-methoxyphenyl]-2,6-dimethyl-4-oxoheptanamide;(2R,5S)-N-[4-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9-methyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]phenyl]-2,6-dimethyl-5-[3-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanamide
CID 161342569
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-6-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-[4-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-4,9,13-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate
CID 160967273

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-butoxyethoxy)ethoxy]ethanamine;[10-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-11,12-diaza-10-azoniatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methyl N-[2-[2-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[12-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]acetate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-[2-[2-(10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl 2-[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]acetate?
The IUPAC name of 2-[2-(2-butoxyethoxy)ethoxy]ethanamine;[10-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-11,12-diaza-10-azoniatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methyl N-[2-[2-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[12-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]acetate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-[2-[2-(10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl 2-[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]acetate (CID 157274578) is 2-[2-(2-butoxyethoxy)ethoxy]ethanamine;[10-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-11,12-diaza-10-azoniatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methyl N-[2-[2-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[12-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]acetate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-[2-[2-(10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl 2-[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]acetate.
What is the SMILES notation for 2-[2-(2-butoxyethoxy)ethoxy]ethanamine;[10-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-11,12-diaza-10-azoniatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methyl N-[2-[2-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[12-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]acetate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-[2-[2-(10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl 2-[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]acetate?
The canonical SMILES for 2-[2-(2-butoxyethoxy)ethoxy]ethanamine;[10-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-11,12-diaza-10-azoniatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methyl N-[2-[2-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[12-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]acetate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-[2-[2-(10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl 2-[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]acetate is CC(C)[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)OCC1C2CCc3n[nH]nc3CCC21)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Cc2ccc(OCC(=O)[C@@]3(O)[C@H](C)C[C@H]4[C@@H]5C[C@H](F)C6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@@]43C)cc2)cc1.CCCCOCCOCCOCCN.CCCCOCCOCCOCC[n+]1[nH]nc2c1CCC1C(CC2)C1COC(=O)NCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(OCC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)cc1)C(C)C.CCCCOCCOCCOCCn1nnc2c1CCC1C(CC2)C1COC(=O)NCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Cc2ccc(OCC(=O)[C@@]3(O)[C@H](C)C[C@H]4[C@@H]5C[C@H](F)C6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@@]43C)cc2)cc1)C(C)C.
What is the InChIKey of 2-[2-(2-butoxyethoxy)ethoxy]ethanamine;[10-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-11,12-diaza-10-azoniatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methyl N-[2-[2-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[12-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]acetate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-[2-[2-(10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl 2-[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]acetate?
The InChIKey is HLMQUUXIZZUFGS-DJRFECQXSA-O. The full InChI is InChI=1S/C81H116F2N8O20.C72H108F2N8O18.C71H96F2N8O17.C10H23NO3/c1-7-8-29-102-33-37-106-40-36-105-32-28-91-68-22-20-61-60(19-21-67(68)89-90-91)62(61)50-111-77(100)86-27-31-104-35-39-108-42-41-107-38-34-103-30-24-72(96)88-74(52(2)3)69(93)45-56(10-9-26-85-76(84)99)75(98)87-57-15-11-55(12-16-57)49-110-73(97)44-54-13-17-59(18-14-54)109-51-71(95)81(101)53(4)43-63-64-47-66(82)65-46-58(92)23-25-78(65,5)80(64,83)70(94)48-79(63,81)6;1-7-8-25-92-29-33-96-36-32-95-28-24-82-60-18-16-53-52(15-17-59(60)80-81-82)54(53)44-100-68(90)77-23-27-94-31-35-98-38-37-97-34-30-93-26-20-64(87)79-65(46(2)3)61(84)40-48(10-9-22-76-67(75)89)66(88)78-49-11-13-51(14-12-49)99-45-63(86)72(91)47(4)39-55-56-42-58(73)57-41-50(83)19-21-69(57,5)71(56,74)62(85)43-70(55,72)6;1-42(2)64(78-62(86)21-25-92-27-29-94-31-32-95-30-28-93-26-24-76-67(90)98-40-52-50-16-18-57-58(80-81-79-57)19-17-51(50)52)59(83)35-46(7-6-23-75-66(74)89)65(88)77-47-12-8-45(9-13-47)39-97-63(87)34-44-10-14-49(15-11-44)96-41-61(85)71(91)43(3)33-53-54-37-56(72)55-36-48(82)20-22-68(55,4)70(54,73)60(84)38-69(53,71)5;1-2-3-5-12-7-9-14-10-8-13-6-4-11/h11-18,23,25,46,52-53,56,60-64,66,70,74,94,101H,7-10,19-22,24,26-45,47-51H2,1-6H3,(H,86,100)(H,87,98)(H,88,96)(H3,84,85,99);11-14,19,21,41,46-48,52-56,58,62,65,85,91H,7-10,15-18,20,22-40,42-45H2,1-6H3,(H6,75,76,77,78,79,87,88,89,90);8-15,20,22,36,42-43,46,50-54,56,60,64,84,91H,6-7,16-19,21,23-35,37-41H2,1-5H3,(H,76,90)(H,77,88)(H,78,86)(H3,74,75,89)(H,79,80,81);2-11H2,1H3/p+1/t53-,56-,60?,61?,62?,63+,64+,66+,70+,74+,78+,79+,80+,81+;47-,48-,52?,53?,54?,55+,56+,58+,62+,65+,69+,70+,71+,72+;43-,46-,50?,51?,52?,53+,54+,56+,60+,64+,68+,69+,70+,71+;/m111./s1.
What are the key properties of 2-[2-(2-butoxyethoxy)ethoxy]ethanamine;[10-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-11,12-diaza-10-azoniatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methyl N-[2-[2-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[12-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]acetate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-[2-[2-(10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl 2-[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]acetate?
2-[2-(2-butoxyethoxy)ethoxy]ethanamine;[10-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-11,12-diaza-10-azoniatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methyl N-[2-[2-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[12-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]acetate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-[2-[2-(10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl 2-[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]acetate has a molecular weight of 4549.43 g/mol, XLogP of 19.76, 139 rotatable bonds, 24 hydrogen bond donors, and 65 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-butoxyethoxy)ethoxy]ethanamine;[10-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-11,12-diaza-10-azoniatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methyl N-[2-[2-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[12-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]acetate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-[2-[2-(10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl 2-[4-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]phenyl]acetate is sourced from PubChem (CID 157274578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).