dibutyl 3,12-bis(4-tert-butylphenoxy)-16-[2-[4-[[7-[3-[4-[18-butyl-11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoyloxy]propyl]-22-[4-[2-[5,7-diacetyl-3,12-bis(4-tert-butylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-16-yl]ethyl]phenoxy]-18-(3-hydroxypropyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate

C216H194N6O31 — CID 165031348

IUPACdibutyl 3,12-bis(4-tert-butylphenoxy)-16-[2-[4-[[7-[3-[4-[18-butyl-11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoyloxy]propyl]-22-[4-[2-[5,7-diacetyl-3,12-bis(4-tert-butylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-16-yl]ethyl]phenoxy]-18-(3-hydroxypropyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate
SMILESCCCCOC(=O)c1ccc2c3c(Oc4ccc(C(C)(C)C)cc4)cc4c5c(ccc(c6c(Oc7ccc(C(C)(C)C)cc7)cc(C(=O)OCCCC)c1c26)c53)C(=O)N(CCc1ccc(Oc2cc3c5c(ccc6c7c(Oc8ccc(CCN9C(=O)c%10ccc%11c%12c(Oc%13ccc(C(C)(C)C)cc%13)cc(C(C)=O)c%13c(C(C)=O)ccc(c%14c(Oc%15ccc(C(C)(C)C)cc%15)cc(c%10c%11%14)C9=O)c%13%12)cc8)cc8c9c(ccc(c2c56)c97)C(=O)N(CCCO)C8=O)C(=O)N(CCCOC(=O)CCCN2C(=O)c5cc(Oc6ccc(C(C)(C)C)cc6)c6c7c(Oc8ccc(C(C)(C)C)cc8)cc8c9c(cc(Oc%10ccc(C(C)(C)C)cc%10)c(c%10c(Oc%11ccc(C(C)(C)C)cc%11)cc(c5c6%10)C2=O)c97)C(=O)N(CCCC)C8=O)C3=O)cc1)C4=O
InChIInChI=1S/C216H194N6O31/c1-30-33-94-217-201(233)153-109-164(250-132-72-52-122(53-73-132)213(18,19)20)189-191-166(252-134-76-56-124(57-77-134)215(24,25)26)111-155-176-156(112-167(253-135-78-58-125(59-79-135)216(27,28)29)192(194(176)191)190-165(110-154(202(217)234)175(153)193(189)190)251-133-74-54-123(55-75-133)214(21,22)23)204(236)218(203(155)235)95-36-39-168(226)241-103-38-97-220-196(228)144-88-83-140-179-159(244-126-60-40-116(41-61-126)92-98-221-197(229)145-89-84-138-177-158(246-128-64-44-118(45-65-128)209(6,7)8)104-148(115(5)225)169-136(114(4)224)80-81-137(183(169)177)178-161(107-151(205(221)237)172(145)184(138)178)247-129-66-46-119(47-67-129)210(9,10)11)105-149-170-143(195(227)219(199(149)231)96-37-100-223)87-82-139(185(170)179)180-160(106-150(200(220)232)171(144)186(140)180)245-127-62-42-117(43-63-127)93-99-222-198(230)146-90-85-141-182-163(249-131-70-50-121(51-71-131)212(15,16)17)113-157(208(240)243-102-35-32-3)174-147(207(239)242-101-34-31-2)91-86-142(188(174)182)181-162(108-152(206(222)238)173(146)187(141)181)248-130-68-48-120(49-69-130)211(12,13)14/h40-91,104-113,223H,30-39,92-103H2,1-29H3
InChIKeyMRWMAOUCBZUYSQ-UHFFFAOYSA-N
MW3369.94 g/mol
LogP50.17
Rot. Bonds50

About dibutyl 3,12-bis(4-tert-butylphenoxy)-16-[2-[4-[[7-[3-[4-[18-butyl-11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoyloxy]propyl]-22-[4-[2-[5,7-diacetyl-3,12-bis(4-tert-butylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-16-yl]ethyl]phenoxy]-18-(3-hydroxypropyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate

dibutyl 3,12-bis(4-tert-butylphenoxy)-16-[2-[4-[[7-[3-[4-[18-butyl-11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoyloxy]propyl]-22-[4-[2-[5,7-diacetyl-3,12-bis(4-tert-butylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-16-yl]ethyl]phenoxy]-18-(3-hydroxypropyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate (PubChem CID 165031348) has the molecular formula C216H194N6O31 and a molecular weight of 3369.94 g/mol. Its IUPAC name is dibutyl 3,12-bis(4-tert-butylphenoxy)-16-[2-[4-[[7-[3-[4-[18-butyl-11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoyloxy]propyl]-22-[4-[2-[5,7-diacetyl-3,12-bis(4-tert-butylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-16-yl]ethyl]phenoxy]-18-(3-hydroxypropyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate.

Molecular Properties

Compound Namedibutyl 3,12-bis(4-tert-butylphenoxy)-16-[2-[4-[[7-[3-[4-[18-butyl-11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoyloxy]propyl]-22-[4-[2-[5,7-diacetyl-3,12-bis(4-tert-butylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-16-yl]ethyl]phenoxy]-18-(3-hydroxypropyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate
PubChem CID165031348
Molecular FormulaC216H194N6O31
Molecular Weight3369.94 g/mol
Exact Mass3367.38
IUPAC Namedibutyl 3,12-bis(4-tert-butylphenoxy)-16-[2-[4-[[7-[3-[4-[18-butyl-11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoyloxy]propyl]-22-[4-[2-[5,7-diacetyl-3,12-bis(4-tert-butylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-16-yl]ethyl]phenoxy]-18-(3-hydroxypropyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate
SMILESCCCCOC(=O)c1ccc2c3c(Oc4ccc(C(C)(C)C)cc4)cc4c5c(ccc(c6c(Oc7ccc(C(C)(C)C)cc7)cc(C(=O)OCCCC)c1c26)c53)C(=O)N(CCc1ccc(Oc2cc3c5c(ccc6c7c(Oc8ccc(CCN9C(=O)c%10ccc%11c%12c(Oc%13ccc(C(C)(C)C)cc%13)cc(C(C)=O)c%13c(C(C)=O)ccc(c%14c(Oc%15ccc(C(C)(C)C)cc%15)cc(c%10c%11%14)C9=O)c%13%12)cc8)cc8c9c(ccc(c2c56)c97)C(=O)N(CCCO)C8=O)C(=O)N(CCCOC(=O)CCCN2C(=O)c5cc(Oc6ccc(C(C)(C)C)cc6)c6c7c(Oc8ccc(C(C)(C)C)cc8)cc8c9c(cc(Oc%10ccc(C(C)(C)C)cc%10)c(c%10c(Oc%11ccc(C(C)(C)C)cc%11)cc(c5c6%10)C2=O)c97)C(=O)N(CCCC)C8=O)C3=O)cc1)C4=O
InChIInChI=1S/C216H194N6O31/c1-30-33-94-217-201(233)153-109-164(250-132-72-52-122(53-73-132)213(18,19)20)189-191-166(252-134-76-56-124(57-77-134)215(24,25)26)111-155-176-156(112-167(253-135-78-58-125(59-79-135)216(27,28)29)192(194(176)191)190-165(110-154(202(217)234)175(153)193(189)190)251-133-74-54-123(55-75-133)214(21,22)23)204(236)218(203(155)235)95-36-39-168(226)241-103-38-97-220-196(228)144-88-83-140-179-159(244-126-60-40-116(41-61-126)92-98-221-197(229)145-89-84-138-177-158(246-128-64-44-118(45-65-128)209(6,7)8)104-148(115(5)225)169-136(114(4)224)80-81-137(183(169)177)178-161(107-151(205(221)237)172(145)184(138)178)247-129-66-46-119(47-67-129)210(9,10)11)105-149-170-143(195(227)219(199(149)231)96-37-100-223)87-82-139(185(170)179)180-160(106-150(200(220)232)171(144)186(140)180)245-127-62-42-117(43-63-127)93-99-222-198(230)146-90-85-141-182-163(249-131-70-50-121(51-71-131)212(15,16)17)113-157(208(240)243-102-35-32-3)174-147(207(239)242-101-34-31-2)91-86-142(188(174)182)181-162(108-152(206(222)238)173(146)187(141)181)248-130-68-48-120(49-69-130)211(12,13)14/h40-91,104-113,223H,30-39,92-103H2,1-29H3
InChIKeyMRWMAOUCBZUYSQ-UHFFFAOYSA-N
XLogP50.17
TPSA449.85 Ų
H-Bond Donors1
H-Bond Acceptors31
Rotatable Bonds50
Heavy Atoms253
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003369.94
LogP ≤ 550.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1031

Analyze dibutyl 3,12-bis(4-tert-butylphenoxy)-16-[2-[4-[[7-[3-[4-[18-butyl-11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoyloxy]propyl]-22-[4-[2-[5,7-diacetyl-3,12-bis(4-tert-butylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-16-yl]ethyl]phenoxy]-18-(3-hydroxypropyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dibutyl 3,12-bis(4-tert-butylphenoxy)-16-[2-[4-[[7-[3-[4-[18-butyl-11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoyloxy]propyl]-22-[4-[2-[5,7-diacetyl-3,12-bis(4-tert-butylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-16-yl]ethyl]phenoxy]-18-(3-hydroxypropyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate?
The IUPAC name of dibutyl 3,12-bis(4-tert-butylphenoxy)-16-[2-[4-[[7-[3-[4-[18-butyl-11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoyloxy]propyl]-22-[4-[2-[5,7-diacetyl-3,12-bis(4-tert-butylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-16-yl]ethyl]phenoxy]-18-(3-hydroxypropyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate (CID 165031348) is dibutyl 3,12-bis(4-tert-butylphenoxy)-16-[2-[4-[[7-[3-[4-[18-butyl-11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoyloxy]propyl]-22-[4-[2-[5,7-diacetyl-3,12-bis(4-tert-butylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-16-yl]ethyl]phenoxy]-18-(3-hydroxypropyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate.
What is the SMILES notation for dibutyl 3,12-bis(4-tert-butylphenoxy)-16-[2-[4-[[7-[3-[4-[18-butyl-11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoyloxy]propyl]-22-[4-[2-[5,7-diacetyl-3,12-bis(4-tert-butylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-16-yl]ethyl]phenoxy]-18-(3-hydroxypropyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate?
The canonical SMILES for dibutyl 3,12-bis(4-tert-butylphenoxy)-16-[2-[4-[[7-[3-[4-[18-butyl-11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoyloxy]propyl]-22-[4-[2-[5,7-diacetyl-3,12-bis(4-tert-butylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-16-yl]ethyl]phenoxy]-18-(3-hydroxypropyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate is CCCCOC(=O)c1ccc2c3c(Oc4ccc(C(C)(C)C)cc4)cc4c5c(ccc(c6c(Oc7ccc(C(C)(C)C)cc7)cc(C(=O)OCCCC)c1c26)c53)C(=O)N(CCc1ccc(Oc2cc3c5c(ccc6c7c(Oc8ccc(CCN9C(=O)c%10ccc%11c%12c(Oc%13ccc(C(C)(C)C)cc%13)cc(C(C)=O)c%13c(C(C)=O)ccc(c%14c(Oc%15ccc(C(C)(C)C)cc%15)cc(c%10c%11%14)C9=O)c%13%12)cc8)cc8c9c(ccc(c2c56)c97)C(=O)N(CCCO)C8=O)C(=O)N(CCCOC(=O)CCCN2C(=O)c5cc(Oc6ccc(C(C)(C)C)cc6)c6c7c(Oc8ccc(C(C)(C)C)cc8)cc8c9c(cc(Oc%10ccc(C(C)(C)C)cc%10)c(c%10c(Oc%11ccc(C(C)(C)C)cc%11)cc(c5c6%10)C2=O)c97)C(=O)N(CCCC)C8=O)C3=O)cc1)C4=O.
What is the InChIKey of dibutyl 3,12-bis(4-tert-butylphenoxy)-16-[2-[4-[[7-[3-[4-[18-butyl-11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoyloxy]propyl]-22-[4-[2-[5,7-diacetyl-3,12-bis(4-tert-butylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-16-yl]ethyl]phenoxy]-18-(3-hydroxypropyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate?
The InChIKey is MRWMAOUCBZUYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C216H194N6O31/c1-30-33-94-217-201(233)153-109-164(250-132-72-52-122(53-73-132)213(18,19)20)189-191-166(252-134-76-56-124(57-77-134)215(24,25)26)111-155-176-156(112-167(253-135-78-58-125(59-79-135)216(27,28)29)192(194(176)191)190-165(110-154(202(217)234)175(153)193(189)190)251-133-74-54-123(55-75-133)214(21,22)23)204(236)218(203(155)235)95-36-39-168(226)241-103-38-97-220-196(228)144-88-83-140-179-159(244-126-60-40-116(41-61-126)92-98-221-197(229)145-89-84-138-177-158(246-128-64-44-118(45-65-128)209(6,7)8)104-148(115(5)225)169-136(114(4)224)80-81-137(183(169)177)178-161(107-151(205(221)237)172(145)184(138)178)247-129-66-46-119(47-67-129)210(9,10)11)105-149-170-143(195(227)219(199(149)231)96-37-100-223)87-82-139(185(170)179)180-160(106-150(200(220)232)171(144)186(140)180)245-127-62-42-117(43-63-127)93-99-222-198(230)146-90-85-141-182-163(249-131-70-50-121(51-71-131)212(15,16)17)113-157(208(240)243-102-35-32-3)174-147(207(239)242-101-34-31-2)91-86-142(188(174)182)181-162(108-152(206(222)238)173(146)187(141)181)248-130-68-48-120(49-69-130)211(12,13)14/h40-91,104-113,223H,30-39,92-103H2,1-29H3.
What are the key properties of dibutyl 3,12-bis(4-tert-butylphenoxy)-16-[2-[4-[[7-[3-[4-[18-butyl-11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoyloxy]propyl]-22-[4-[2-[5,7-diacetyl-3,12-bis(4-tert-butylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-16-yl]ethyl]phenoxy]-18-(3-hydroxypropyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate?
dibutyl 3,12-bis(4-tert-butylphenoxy)-16-[2-[4-[[7-[3-[4-[18-butyl-11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoyloxy]propyl]-22-[4-[2-[5,7-diacetyl-3,12-bis(4-tert-butylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-16-yl]ethyl]phenoxy]-18-(3-hydroxypropyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate has a molecular weight of 3369.94 g/mol, XLogP of 50.17, 50 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 3,12-bis(4-tert-butylphenoxy)-16-[2-[4-[[7-[3-[4-[18-butyl-11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoyloxy]propyl]-22-[4-[2-[5,7-diacetyl-3,12-bis(4-tert-butylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-16-yl]ethyl]phenoxy]-18-(3-hydroxypropyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate is sourced from PubChem (CID 165031348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).