2-[4-ethyl-36-hex-4-en-2-yl-6,7,9,17,21,24,26,29,32,34,37-undecamethyl-18,27,30-tris(2-methylpropyl)-2,5,8,16,19,22,25,28,31,38-decaoxo-15-propan-2-yl-12,35-dioxa-3,6,9,14,17,20,23,26,29,32,37-undecazatricyclo[31.3.2.011,13]octatriacontan-10-yl]propyl morpholine-4-carboxylate

C67H116N12O15 — CID 123464405

IUPAC2-[4-ethyl-36-hex-4-en-2-yl-6,7,9,17,21,24,26,29,32,34,37-undecamethyl-18,27,30-tris(2-methylpropyl)-2,5,8,16,19,22,25,28,31,38-decaoxo-15-propan-2-yl-12,35-dioxa-3,6,9,14,17,20,23,26,29,32,37-undecazatricyclo[31.3.2.011,13]octatriacontan-10-yl]propyl morpholine-4-carboxylate
SMILESCC=CCC(C)C1OC(C)C2C(=O)N(C)C1C(=O)NC(CC)C(=O)N(C)C(C)C(=O)N(C)C(C(C)COC(=O)N1CCOCC1)C1OC1NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N2C
InChIInChI=1S/C67H116N12O15/c1-24-26-27-40(11)54-53-58(82)70-46(25-2)62(85)72(17)44(15)61(84)76(21)51(41(12)35-92-67(90)79-28-30-91-31-29-79)55-59(94-55)71-50(39(9)10)65(88)73(18)47(32-36(3)4)57(81)68-42(13)56(80)69-43(14)60(83)74(19)48(33-37(5)6)63(86)75(20)49(34-38(7)8)64(87)77(22)52(45(16)93-54)66(89)78(53)23/h24,26,36-55,59,71H,25,27-35H2,1-23H3,(H,68,81)(H,69,80)(H,70,82)
InChIKeyMCKRKFQMJRIWDC-UHFFFAOYSA-N
MW1329.73 g/mol
LogP2.68
Rot. Bonds14

About 2-[4-ethyl-36-hex-4-en-2-yl-6,7,9,17,21,24,26,29,32,34,37-undecamethyl-18,27,30-tris(2-methylpropyl)-2,5,8,16,19,22,25,28,31,38-decaoxo-15-propan-2-yl-12,35-dioxa-3,6,9,14,17,20,23,26,29,32,37-undecazatricyclo[31.3.2.011,13]octatriacontan-10-yl]propyl morpholine-4-carboxylate

2-[4-ethyl-36-hex-4-en-2-yl-6,7,9,17,21,24,26,29,32,34,37-undecamethyl-18,27,30-tris(2-methylpropyl)-2,5,8,16,19,22,25,28,31,38-decaoxo-15-propan-2-yl-12,35-dioxa-3,6,9,14,17,20,23,26,29,32,37-undecazatricyclo[31.3.2.011,13]octatriacontan-10-yl]propyl morpholine-4-carboxylate (PubChem CID 123464405) has the molecular formula C67H116N12O15 and a molecular weight of 1329.73 g/mol. Its IUPAC name is 2-[4-ethyl-36-hex-4-en-2-yl-6,7,9,17,21,24,26,29,32,34,37-undecamethyl-18,27,30-tris(2-methylpropyl)-2,5,8,16,19,22,25,28,31,38-decaoxo-15-propan-2-yl-12,35-dioxa-3,6,9,14,17,20,23,26,29,32,37-undecazatricyclo[31.3.2.011,13]octatriacontan-10-yl]propyl morpholine-4-carboxylate.

Molecular Properties

Compound Name2-[4-ethyl-36-hex-4-en-2-yl-6,7,9,17,21,24,26,29,32,34,37-undecamethyl-18,27,30-tris(2-methylpropyl)-2,5,8,16,19,22,25,28,31,38-decaoxo-15-propan-2-yl-12,35-dioxa-3,6,9,14,17,20,23,26,29,32,37-undecazatricyclo[31.3.2.011,13]octatriacontan-10-yl]propyl morpholine-4-carboxylate
PubChem CID123464405
Molecular FormulaC67H116N12O15
Molecular Weight1329.73 g/mol
Exact Mass1328.87
IUPAC Name2-[4-ethyl-36-hex-4-en-2-yl-6,7,9,17,21,24,26,29,32,34,37-undecamethyl-18,27,30-tris(2-methylpropyl)-2,5,8,16,19,22,25,28,31,38-decaoxo-15-propan-2-yl-12,35-dioxa-3,6,9,14,17,20,23,26,29,32,37-undecazatricyclo[31.3.2.011,13]octatriacontan-10-yl]propyl morpholine-4-carboxylate
SMILESCC=CCC(C)C1OC(C)C2C(=O)N(C)C1C(=O)NC(CC)C(=O)N(C)C(C)C(=O)N(C)C(C(C)COC(=O)N1CCOCC1)C1OC1NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N2C
InChIInChI=1S/C67H116N12O15/c1-24-26-27-40(11)54-53-58(82)70-46(25-2)62(85)72(17)44(15)61(84)76(21)51(41(12)35-92-67(90)79-28-30-91-31-29-79)55-59(94-55)71-50(39(9)10)65(88)73(18)47(32-36(3)4)57(81)68-42(13)56(80)69-43(14)60(83)74(19)48(33-37(5)6)63(86)75(20)49(34-38(7)8)64(87)77(22)52(45(16)93-54)66(89)78(53)23/h24,26,36-55,59,71H,25,27-35H2,1-23H3,(H,68,81)(H,69,80)(H,70,82)
InChIKeyMCKRKFQMJRIWDC-UHFFFAOYSA-N
XLogP2.68
TPSA302.03 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001329.73
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[4-ethyl-36-hex-4-en-2-yl-6,7,9,17,21,24,26,29,32,34,37-undecamethyl-18,27,30-tris(2-methylpropyl)-2,5,8,16,19,22,25,28,31,38-decaoxo-15-propan-2-yl-12,35-dioxa-3,6,9,14,17,20,23,26,29,32,37-undecazatricyclo[31.3.2.011,13]octatriacontan-10-yl]propyl morpholine-4-carboxylate with MolForge

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Related Compounds

22-(1,3-dimethoxypropan-2-yl)-28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone
CID 123220688
(1S,4S,7S,10R,13S,16S,19S,22S,28S,31S,32R)-28-ethyl-32-[(E,2R)-hex-4-en-2-yl]-2,5,8,10,13,17,23,26,34,36-decamethyl-4,7,16,22-tetrakis(2-methylpropyl)-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone
CID 155007184
28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-22-[1-(4-methylsulfonylpiperidin-1-yl)propan-2-yl]-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone
CID 123382341
1-[2-[28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,35-undecaoxo-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontan-22-yl]propyl]piperidine-4-carbonitrile
CID 123566057
22-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-2-yl]-28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone
CID 123562365
28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-19-propan-2-yl-22-[1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-2-yl]-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone
CID 123286352
28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-22-[1-[methyl(pyridin-3-ylmethyl)amino]propan-2-yl]-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,21,24,27,30,35-decone
CID 123396911
2-[(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-34-[(E,2R)-hex-4-en-2-yl]-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.2.0]pentatriacontan-24-yl]-2-methylpropanal
CID 129189275
(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18-tris(2-methylpropyl)-24-[(2R)-1-(1,4-oxazepan-4-yl)propan-2-yl]-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 90142669
1-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S,32R)-29-[(1R)-1-acetyloxyethyl]-26-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,22,25,31,32-nonamethyl-5,8,17,20-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-23-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethyl morpholine-4-carboxylate
CID 173025134
(3S,6S,9S,12R,15S,18S,21S,24S,30S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-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 56960588
(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-34-[(E,2R)-hex-4-en-2-yl]-24-[(1S)-1-(4-hydroxybutoxy)ethyl]-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.2.0]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 59434722

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-36-hex-4-en-2-yl-6,7,9,17,21,24,26,29,32,34,37-undecamethyl-18,27,30-tris(2-methylpropyl)-2,5,8,16,19,22,25,28,31,38-decaoxo-15-propan-2-yl-12,35-dioxa-3,6,9,14,17,20,23,26,29,32,37-undecazatricyclo[31.3.2.011,13]octatriacontan-10-yl]propyl morpholine-4-carboxylate?
The IUPAC name of 2-[4-ethyl-36-hex-4-en-2-yl-6,7,9,17,21,24,26,29,32,34,37-undecamethyl-18,27,30-tris(2-methylpropyl)-2,5,8,16,19,22,25,28,31,38-decaoxo-15-propan-2-yl-12,35-dioxa-3,6,9,14,17,20,23,26,29,32,37-undecazatricyclo[31.3.2.011,13]octatriacontan-10-yl]propyl morpholine-4-carboxylate (CID 123464405) is 2-[4-ethyl-36-hex-4-en-2-yl-6,7,9,17,21,24,26,29,32,34,37-undecamethyl-18,27,30-tris(2-methylpropyl)-2,5,8,16,19,22,25,28,31,38-decaoxo-15-propan-2-yl-12,35-dioxa-3,6,9,14,17,20,23,26,29,32,37-undecazatricyclo[31.3.2.011,13]octatriacontan-10-yl]propyl morpholine-4-carboxylate.
What is the SMILES notation for 2-[4-ethyl-36-hex-4-en-2-yl-6,7,9,17,21,24,26,29,32,34,37-undecamethyl-18,27,30-tris(2-methylpropyl)-2,5,8,16,19,22,25,28,31,38-decaoxo-15-propan-2-yl-12,35-dioxa-3,6,9,14,17,20,23,26,29,32,37-undecazatricyclo[31.3.2.011,13]octatriacontan-10-yl]propyl morpholine-4-carboxylate?
The canonical SMILES for 2-[4-ethyl-36-hex-4-en-2-yl-6,7,9,17,21,24,26,29,32,34,37-undecamethyl-18,27,30-tris(2-methylpropyl)-2,5,8,16,19,22,25,28,31,38-decaoxo-15-propan-2-yl-12,35-dioxa-3,6,9,14,17,20,23,26,29,32,37-undecazatricyclo[31.3.2.011,13]octatriacontan-10-yl]propyl morpholine-4-carboxylate is CC=CCC(C)C1OC(C)C2C(=O)N(C)C1C(=O)NC(CC)C(=O)N(C)C(C)C(=O)N(C)C(C(C)COC(=O)N1CCOCC1)C1OC1NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N2C.
What is the InChIKey of 2-[4-ethyl-36-hex-4-en-2-yl-6,7,9,17,21,24,26,29,32,34,37-undecamethyl-18,27,30-tris(2-methylpropyl)-2,5,8,16,19,22,25,28,31,38-decaoxo-15-propan-2-yl-12,35-dioxa-3,6,9,14,17,20,23,26,29,32,37-undecazatricyclo[31.3.2.011,13]octatriacontan-10-yl]propyl morpholine-4-carboxylate?
The InChIKey is MCKRKFQMJRIWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H116N12O15/c1-24-26-27-40(11)54-53-58(82)70-46(25-2)62(85)72(17)44(15)61(84)76(21)51(41(12)35-92-67(90)79-28-30-91-31-29-79)55-59(94-55)71-50(39(9)10)65(88)73(18)47(32-36(3)4)57(81)68-42(13)56(80)69-43(14)60(83)74(19)48(33-37(5)6)63(86)75(20)49(34-38(7)8)64(87)77(22)52(45(16)93-54)66(89)78(53)23/h24,26,36-55,59,71H,25,27-35H2,1-23H3,(H,68,81)(H,69,80)(H,70,82).
What are the key properties of 2-[4-ethyl-36-hex-4-en-2-yl-6,7,9,17,21,24,26,29,32,34,37-undecamethyl-18,27,30-tris(2-methylpropyl)-2,5,8,16,19,22,25,28,31,38-decaoxo-15-propan-2-yl-12,35-dioxa-3,6,9,14,17,20,23,26,29,32,37-undecazatricyclo[31.3.2.011,13]octatriacontan-10-yl]propyl morpholine-4-carboxylate?
2-[4-ethyl-36-hex-4-en-2-yl-6,7,9,17,21,24,26,29,32,34,37-undecamethyl-18,27,30-tris(2-methylpropyl)-2,5,8,16,19,22,25,28,31,38-decaoxo-15-propan-2-yl-12,35-dioxa-3,6,9,14,17,20,23,26,29,32,37-undecazatricyclo[31.3.2.011,13]octatriacontan-10-yl]propyl morpholine-4-carboxylate has a molecular weight of 1329.73 g/mol, XLogP of 2.68, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-36-hex-4-en-2-yl-6,7,9,17,21,24,26,29,32,34,37-undecamethyl-18,27,30-tris(2-methylpropyl)-2,5,8,16,19,22,25,28,31,38-decaoxo-15-propan-2-yl-12,35-dioxa-3,6,9,14,17,20,23,26,29,32,37-undecazatricyclo[31.3.2.011,13]octatriacontan-10-yl]propyl morpholine-4-carboxylate is sourced from PubChem (CID 123464405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).