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

C63H111N11O14 — CID 123220688

IUPAC22-(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
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(COC)COC)C(=O)NC(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/C63H111N11O14/c1-25-27-28-38(11)52-51-56(78)66-44(26-2)59(81)68(16)41(14)58(80)73(21)50(43(32-86-23)33-87-24)55(77)67-48(37(9)10)62(84)69(17)45(29-34(3)4)54(76)64-39(12)53(75)65-40(13)57(79)70(18)46(30-35(5)6)60(82)71(19)47(31-36(7)8)61(83)72(20)49(42(15)88-52)63(85)74(51)22/h25,27,34-52H,26,28-33H2,1-24H3,(H,64,76)(H,65,75)(H,66,78)(H,67,77)
InChIKeyBIBKVJOVXNUCLD-UHFFFAOYSA-N
MW1246.64 g/mol
LogP2.29
Rot. Bonds16

About 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

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 (PubChem CID 123220688) has the molecular formula C63H111N11O14 and a molecular weight of 1246.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name22-(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
PubChem CID123220688
Molecular FormulaC63H111N11O14
Molecular Weight1246.64 g/mol
Exact Mass1245.83
IUPAC Name22-(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
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(COC)COC)C(=O)NC(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/C63H111N11O14/c1-25-27-28-38(11)52-51-56(78)66-44(26-2)59(81)68(16)41(14)58(80)73(21)50(43(32-86-23)33-87-24)55(77)67-48(37(9)10)62(84)69(17)45(29-34(3)4)54(76)64-39(12)53(75)65-40(13)57(79)70(18)46(30-35(5)6)60(82)71(19)47(31-36(7)8)61(83)72(20)49(42(15)88-52)63(85)74(51)22/h25,27,34-52H,26,28-33H2,1-24H3,(H,64,76)(H,65,75)(H,66,78)(H,67,77)
InChIKeyBIBKVJOVXNUCLD-UHFFFAOYSA-N
XLogP2.29
TPSA286.26 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001246.64
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
(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
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
(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
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,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,4,7,10,12,15,19,25,28-decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-21-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 170277556
(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-27,30-diethyl-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
CID 10124703
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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(COC)COC)C(=O)NC(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 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?
The InChIKey is BIBKVJOVXNUCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H111N11O14/c1-25-27-28-38(11)52-51-56(78)66-44(26-2)59(81)68(16)41(14)58(80)73(21)50(43(32-86-23)33-87-24)55(77)67-48(37(9)10)62(84)69(17)45(29-34(3)4)54(76)64-39(12)53(75)65-40(13)57(79)70(18)46(30-35(5)6)60(82)71(19)47(31-36(7)8)61(83)72(20)49(42(15)88-52)63(85)74(51)22/h25,27,34-52H,26,28-33H2,1-24H3,(H,64,76)(H,65,75)(H,66,78)(H,67,77).
What are the key properties of 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?
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 has a molecular weight of 1246.64 g/mol, XLogP of 2.29, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123220688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).