ethyl (E,7R,8R)-8-acetyloxy-8-[(5S,14S,17R,20S,23R,26R,29R,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-7-methyloct-4-enoate

C68H119N11O15 — CID 173465666

IUPACethyl (E,7R,8R)-8-acetyloxy-8-[(5S,14S,17R,20S,23R,26R,29R,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-7-methyloct-4-enoate
SMILESCCOC(=O)CC/C=C/C[C@@H](C)[C@@H](OC(C)=O)C1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIInChI=1S/C68H119N11O15/c1-26-48-64(88)73(19)37-53(81)74(20)49(33-38(3)4)61(85)72-55(42(11)12)67(91)75(21)50(34-39(5)6)60(84)69-45(16)59(83)70-46(17)63(87)76(22)51(35-40(7)8)65(89)77(23)52(36-41(9)10)66(90)78(24)56(43(13)14)68(92)79(25)57(62(86)71-48)58(94-47(18)80)44(15)31-29-28-30-32-54(82)93-27-2/h28-29,38-46,48-52,55-58H,26-27,30-37H2,1-25H3,(H,69,84)(H,70,83)(H,71,86)(H,72,85)/b29-28+/t44-,45+,46-,48+,49?,50-,51-,52-,55+,56+,57?,58-/m1/s1
InChIKeyKLGXXKIHVUYEJB-AUMZDEEMSA-N
MW1330.76 g/mol
LogP4.16
Rot. Bonds20

About ethyl (E,7R,8R)-8-acetyloxy-8-[(5S,14S,17R,20S,23R,26R,29R,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-7-methyloct-4-enoate

ethyl (E,7R,8R)-8-acetyloxy-8-[(5S,14S,17R,20S,23R,26R,29R,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-7-methyloct-4-enoate (PubChem CID 173465666) has the molecular formula C68H119N11O15 and a molecular weight of 1330.76 g/mol. Its IUPAC name is ethyl (E,7R,8R)-8-acetyloxy-8-[(5S,14S,17R,20S,23R,26R,29R,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-7-methyloct-4-enoate.

Molecular Properties

Compound Nameethyl (E,7R,8R)-8-acetyloxy-8-[(5S,14S,17R,20S,23R,26R,29R,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-7-methyloct-4-enoate
PubChem CID173465666
Molecular FormulaC68H119N11O15
Molecular Weight1330.76 g/mol
Exact Mass1329.89
IUPAC Nameethyl (E,7R,8R)-8-acetyloxy-8-[(5S,14S,17R,20S,23R,26R,29R,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-7-methyloct-4-enoate
SMILESCCOC(=O)CC/C=C/C[C@@H](C)[C@@H](OC(C)=O)C1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIInChI=1S/C68H119N11O15/c1-26-48-64(88)73(19)37-53(81)74(20)49(33-38(3)4)61(85)72-55(42(11)12)67(91)75(21)50(34-39(5)6)60(84)69-45(16)59(83)70-46(17)63(87)76(22)51(35-40(7)8)65(89)77(23)52(36-41(9)10)66(90)78(24)56(43(13)14)68(92)79(25)57(62(86)71-48)58(94-47(18)80)44(15)31-29-28-30-32-54(82)93-27-2/h28-29,38-46,48-52,55-58H,26-27,30-37H2,1-25H3,(H,69,84)(H,70,83)(H,71,86)(H,72,85)/b29-28+/t44-,45+,46-,48+,49?,50-,51-,52-,55+,56+,57?,58-/m1/s1
InChIKeyKLGXXKIHVUYEJB-AUMZDEEMSA-N
XLogP4.16
TPSA311.17 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001330.76
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze ethyl (E,7R,8R)-8-acetyloxy-8-[(5S,14S,17R,20S,23R,26R,29R,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-7-methyloct-4-enoate with MolForge

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Related Compounds

[(E)-1-[5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enyl] acetate
CID 15161761
[(1R,2R)-1-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enyl] 2-aminoacetate
CID 90758311
1-O-[2-[2-[2-[4-[[(E,2R)-1-[(11S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enoxy]carbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] 4-O-[[(E,2R)-1-[(11S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enoxy]carbonyloxymethyl] butanedioate
CID 122429315
8-[5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloct-4-enoic acid
CID 76835004
30-ethyl-33-[(E,1S,2S)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 5458585
(3S)-3-amino-4-[[(E,2R)-1-[(11S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enoxy]carbonyloxymethoxy]-4-oxobutanoic acid
CID 122429312
[(E)-6-[5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-6-hydroxy-5-methylhex-2-enyl] hydrogen carbonate
CID 20703188
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-18,24-bis(3-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9-bis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 11579049
[(E,5R,6R)-6-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-6-hydroxy-5-methylhex-2-enyl]-trimethylazanium
CID 71521612
(3S,6S,9S,12R,15S,18R,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;methane;propane
CID 160851587
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,6,7,10,12,15,19,25,28-decamethyl-9,18,24-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 6476067
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-24-(hydroxymethyl)-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 140628446

Frequently Asked Questions

What is the IUPAC name of ethyl (E,7R,8R)-8-acetyloxy-8-[(5S,14S,17R,20S,23R,26R,29R,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-7-methyloct-4-enoate?
The IUPAC name of ethyl (E,7R,8R)-8-acetyloxy-8-[(5S,14S,17R,20S,23R,26R,29R,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-7-methyloct-4-enoate (CID 173465666) is ethyl (E,7R,8R)-8-acetyloxy-8-[(5S,14S,17R,20S,23R,26R,29R,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-7-methyloct-4-enoate.
What is the SMILES notation for ethyl (E,7R,8R)-8-acetyloxy-8-[(5S,14S,17R,20S,23R,26R,29R,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-7-methyloct-4-enoate?
The canonical SMILES for ethyl (E,7R,8R)-8-acetyloxy-8-[(5S,14S,17R,20S,23R,26R,29R,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-7-methyloct-4-enoate is CCOC(=O)CC/C=C/C[C@@H](C)[C@@H](OC(C)=O)C1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C.
What is the InChIKey of ethyl (E,7R,8R)-8-acetyloxy-8-[(5S,14S,17R,20S,23R,26R,29R,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-7-methyloct-4-enoate?
The InChIKey is KLGXXKIHVUYEJB-AUMZDEEMSA-N. The full InChI is InChI=1S/C68H119N11O15/c1-26-48-64(88)73(19)37-53(81)74(20)49(33-38(3)4)61(85)72-55(42(11)12)67(91)75(21)50(34-39(5)6)60(84)69-45(16)59(83)70-46(17)63(87)76(22)51(35-40(7)8)65(89)77(23)52(36-41(9)10)66(90)78(24)56(43(13)14)68(92)79(25)57(62(86)71-48)58(94-47(18)80)44(15)31-29-28-30-32-54(82)93-27-2/h28-29,38-46,48-52,55-58H,26-27,30-37H2,1-25H3,(H,69,84)(H,70,83)(H,71,86)(H,72,85)/b29-28+/t44-,45+,46-,48+,49?,50-,51-,52-,55+,56+,57?,58-/m1/s1.
What are the key properties of ethyl (E,7R,8R)-8-acetyloxy-8-[(5S,14S,17R,20S,23R,26R,29R,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-7-methyloct-4-enoate?
ethyl (E,7R,8R)-8-acetyloxy-8-[(5S,14S,17R,20S,23R,26R,29R,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-7-methyloct-4-enoate has a molecular weight of 1330.76 g/mol, XLogP of 4.16, 20 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,7R,8R)-8-acetyloxy-8-[(5S,14S,17R,20S,23R,26R,29R,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-7-methyloct-4-enoate is sourced from PubChem (CID 173465666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).