2-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis[2-oxo-2-[2-(3-triethoxysilylpropylamino)ethylamino]ethoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]-N-[2-(3-triethoxysilylpropylamino)ethyl]acetamide

C144H252N12O30Si6 — CID 101133063

IUPAC2-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis[2-oxo-2-[2-(3-triethoxysilylpropylamino)ethylamino]ethoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]-N-[2-(3-triethoxysilylpropylamino)ethyl]acetamide
SMILESCCO[Si](CCCNCCNC(=O)COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCCNCCC[Si](OCC)(OCC)OCC)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCCNCCC[Si](OCC)(OCC)OCC)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCCNCCC[Si](OCC)(OCC)OCC)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCCNCCC[Si](OCC)(OCC)OCC)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCCNCCC[Si](OCC)(OCC)OCC)C2)(OCC)OCC
InChIInChI=1S/C144H252N12O30Si6/c1-37-169-187(170-38-2,171-39-3)79-55-61-145-67-73-151-127(157)103-163-133-109-85-111-93-122(140(22,23)24)95-113(134(111)164-104-128(158)152-74-68-146-62-56-80-188(172-40-4,173-41-5)174-42-6)87-115-97-124(142(28,29)30)99-117(136(115)166-106-130(160)154-76-70-148-64-58-82-190(178-46-10,179-47-11)180-48-12)89-119-101-126(144(34,35)36)102-120(138(119)168-108-132(162)156-78-72-150-66-60-84-192(184-52-16,185-53-17)186-54-18)90-118-100-125(143(31,32)33)98-116(137(118)167-107-131(161)155-77-71-149-65-59-83-191(181-49-13,182-50-14)183-51-15)88-114-96-123(141(25,26)27)94-112(86-110(133)92-121(91-109)139(19,20)21)135(114)165-105-129(159)153-75-69-147-63-57-81-189(175-43-7,176-44-8)177-45-9/h91-102,145-150H,37-90,103-108H2,1-36H3,(H,151,157)(H,152,158)(H,153,159)(H,154,160)(H,155,161)(H,156,162)
InChIKeyOLORUBZNXYVFPM-UHFFFAOYSA-N
MW2800.17 g/mol
LogP20.47
Rot. Bonds96

About 2-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis[2-oxo-2-[2-(3-triethoxysilylpropylamino)ethylamino]ethoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]-N-[2-(3-triethoxysilylpropylamino)ethyl]acetamide

2-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis[2-oxo-2-[2-(3-triethoxysilylpropylamino)ethylamino]ethoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]-N-[2-(3-triethoxysilylpropylamino)ethyl]acetamide (PubChem CID 101133063) has the molecular formula C144H252N12O30Si6 and a molecular weight of 2800.17 g/mol. Its IUPAC name is 2-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis[2-oxo-2-[2-(3-triethoxysilylpropylamino)ethylamino]ethoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]-N-[2-(3-triethoxysilylpropylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis[2-oxo-2-[2-(3-triethoxysilylpropylamino)ethylamino]ethoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]-N-[2-(3-triethoxysilylpropylamino)ethyl]acetamide
PubChem CID101133063
Molecular FormulaC144H252N12O30Si6
Molecular Weight2800.17 g/mol
Exact Mass2797.72
IUPAC Name2-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis[2-oxo-2-[2-(3-triethoxysilylpropylamino)ethylamino]ethoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]-N-[2-(3-triethoxysilylpropylamino)ethyl]acetamide
SMILESCCO[Si](CCCNCCNC(=O)COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCCNCCC[Si](OCC)(OCC)OCC)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCCNCCC[Si](OCC)(OCC)OCC)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCCNCCC[Si](OCC)(OCC)OCC)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCCNCCC[Si](OCC)(OCC)OCC)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCCNCCC[Si](OCC)(OCC)OCC)C2)(OCC)OCC
InChIInChI=1S/C144H252N12O30Si6/c1-37-169-187(170-38-2,171-39-3)79-55-61-145-67-73-151-127(157)103-163-133-109-85-111-93-122(140(22,23)24)95-113(134(111)164-104-128(158)152-74-68-146-62-56-80-188(172-40-4,173-41-5)174-42-6)87-115-97-124(142(28,29)30)99-117(136(115)166-106-130(160)154-76-70-148-64-58-82-190(178-46-10,179-47-11)180-48-12)89-119-101-126(144(34,35)36)102-120(138(119)168-108-132(162)156-78-72-150-66-60-84-192(184-52-16,185-53-17)186-54-18)90-118-100-125(143(31,32)33)98-116(137(118)167-107-131(161)155-77-71-149-65-59-83-191(181-49-13,182-50-14)183-51-15)88-114-96-123(141(25,26)27)94-112(86-110(133)92-121(91-109)139(19,20)21)135(114)165-105-129(159)153-75-69-147-63-57-81-189(175-43-7,176-44-8)177-45-9/h91-102,145-150H,37-90,103-108H2,1-36H3,(H,151,157)(H,152,158)(H,153,159)(H,154,160)(H,155,161)(H,156,162)
InChIKeyOLORUBZNXYVFPM-UHFFFAOYSA-N
XLogP20.47
TPSA468.30 Ų
H-Bond Donors12
H-Bond Acceptors36
Rotatable Bonds96
Heavy Atoms192
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002800.17
LogP ≤ 520.47
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis[2-oxo-2-[2-(3-triethoxysilylpropylamino)ethylamino]ethoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]-N-[2-(3-triethoxysilylpropylamino)ethyl]acetamide with MolForge

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Related Compounds

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CID 10102595
ethyl 2-[[2-[[5,11,17,23-tetratert-butyl-27-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethoxy]-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetyl]amino]acetate
CID 10795905
N-(3-aminopropyl)-2-[[62-[2-(3-aminopropylamino)-2-oxoethoxy]-16,22,28,45,51,57-hexatert-butyl-3,6,9,12,32,35,38,41-octaoxanonacyclo[28.28.1.114,43.120,24.149,53.02,55.013,18.026,31.042,47]dohexaconta-1,13,15,17,20(62),21,23,26,28,30,42,44,46,49(60),50,52,55,57-octadecaen-60-yl]oxy]acetamide
CID 102454836
ethyl 2-[[5,11,17,23-tetratert-butyl-26,27-bis(2-ethoxy-2-oxoethoxy)-28-[2-oxo-2-(2-pyridin-2-ylethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate
CID 10102633
N-methoxy-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(methoxyamino)-2-oxoethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide
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ethyl 2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis(2-ethoxy-2-oxoethoxy)-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]acetate
CID 15330424
N-(pyridin-4-ylmethyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(pyridin-4-ylmethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide
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CID 10463801
N-(3-triethoxysilylpropyl)butanamide
CID 20829613
N-octyl-2-[[5,11,17,23-tetraamino-26,27,28-tris[2-(octylamino)-2-oxoethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide
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terbium;2-[[5,11,17,23-tetratert-butyl-26,27-bis(carboxymethoxy)-28-[2-oxo-2-(pyridin-2-ylmethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetic acid
CID 10374019
ethyl 2-[[5,11,17,23-tetratert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetate
CID 10887342

Frequently Asked Questions

What is the IUPAC name of 2-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis[2-oxo-2-[2-(3-triethoxysilylpropylamino)ethylamino]ethoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]-N-[2-(3-triethoxysilylpropylamino)ethyl]acetamide?
The IUPAC name of 2-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis[2-oxo-2-[2-(3-triethoxysilylpropylamino)ethylamino]ethoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]-N-[2-(3-triethoxysilylpropylamino)ethyl]acetamide (CID 101133063) is 2-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis[2-oxo-2-[2-(3-triethoxysilylpropylamino)ethylamino]ethoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]-N-[2-(3-triethoxysilylpropylamino)ethyl]acetamide.
What is the SMILES notation for 2-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis[2-oxo-2-[2-(3-triethoxysilylpropylamino)ethylamino]ethoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]-N-[2-(3-triethoxysilylpropylamino)ethyl]acetamide?
The canonical SMILES for 2-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis[2-oxo-2-[2-(3-triethoxysilylpropylamino)ethylamino]ethoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]-N-[2-(3-triethoxysilylpropylamino)ethyl]acetamide is CCO[Si](CCCNCCNC(=O)COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCCNCCC[Si](OCC)(OCC)OCC)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCCNCCC[Si](OCC)(OCC)OCC)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCCNCCC[Si](OCC)(OCC)OCC)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCCNCCC[Si](OCC)(OCC)OCC)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCCNCCC[Si](OCC)(OCC)OCC)C2)(OCC)OCC.
What is the InChIKey of 2-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis[2-oxo-2-[2-(3-triethoxysilylpropylamino)ethylamino]ethoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]-N-[2-(3-triethoxysilylpropylamino)ethyl]acetamide?
The InChIKey is OLORUBZNXYVFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C144H252N12O30Si6/c1-37-169-187(170-38-2,171-39-3)79-55-61-145-67-73-151-127(157)103-163-133-109-85-111-93-122(140(22,23)24)95-113(134(111)164-104-128(158)152-74-68-146-62-56-80-188(172-40-4,173-41-5)174-42-6)87-115-97-124(142(28,29)30)99-117(136(115)166-106-130(160)154-76-70-148-64-58-82-190(178-46-10,179-47-11)180-48-12)89-119-101-126(144(34,35)36)102-120(138(119)168-108-132(162)156-78-72-150-66-60-84-192(184-52-16,185-53-17)186-54-18)90-118-100-125(143(31,32)33)98-116(137(118)167-107-131(161)155-77-71-149-65-59-83-191(181-49-13,182-50-14)183-51-15)88-114-96-123(141(25,26)27)94-112(86-110(133)92-121(91-109)139(19,20)21)135(114)165-105-129(159)153-75-69-147-63-57-81-189(175-43-7,176-44-8)177-45-9/h91-102,145-150H,37-90,103-108H2,1-36H3,(H,151,157)(H,152,158)(H,153,159)(H,154,160)(H,155,161)(H,156,162).
What are the key properties of 2-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis[2-oxo-2-[2-(3-triethoxysilylpropylamino)ethylamino]ethoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]-N-[2-(3-triethoxysilylpropylamino)ethyl]acetamide?
2-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis[2-oxo-2-[2-(3-triethoxysilylpropylamino)ethylamino]ethoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]-N-[2-(3-triethoxysilylpropylamino)ethyl]acetamide has a molecular weight of 2800.17 g/mol, XLogP of 20.47, 96 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis[2-oxo-2-[2-(3-triethoxysilylpropylamino)ethylamino]ethoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]-N-[2-(3-triethoxysilylpropylamino)ethyl]acetamide is sourced from PubChem (CID 101133063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).