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

C62H107N11O13 — CID 129189275

IUPAC2-[(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
SMILESC/C=C/C[C@@H](C)[C@H]1ON2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)(C)C=O)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC)NC(=O)[C@H]12
InChIInChI=1S/C62H107N11O13/c1-25-27-28-38(13)49-48-53(77)65-42(26-2)57(81)67(19)41(16)56(80)72(24)50(62(17,18)32-74)54(78)66-46(36(9)10)60(84)68(20)43(29-33(3)4)52(76)63-39(14)51(75)64-40(15)55(79)69(21)44(30-34(5)6)58(82)70(22)45(31-35(7)8)59(83)71(23)47(37(11)12)61(85)73(48)86-49/h25,27,32-50H,26,28-31H2,1-24H3,(H,63,76)(H,64,75)(H,65,77)(H,66,78)/b27-25+/t38-,39+,40-,41-,42+,43+,44+,45+,46+,47+,48+,49-,50-/m1/s1
InChIKeyBUTLLHOXKABARJ-LGEBDVBESA-N
MW1214.60 g/mol
LogP3.16
Rot. Bonds14

About 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

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 (PubChem CID 129189275) has the molecular formula C62H107N11O13 and a molecular weight of 1214.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID129189275
Molecular FormulaC62H107N11O13
Molecular Weight1214.60 g/mol
Exact Mass1213.80
IUPAC Name2-[(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
SMILESC/C=C/C[C@@H](C)[C@H]1ON2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)(C)C=O)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC)NC(=O)[C@H]12
InChIInChI=1S/C62H107N11O13/c1-25-27-28-38(13)49-48-53(77)65-42(26-2)57(81)67(19)41(16)56(80)72(24)50(62(17,18)32-74)54(78)66-46(36(9)10)60(84)68(20)43(29-33(3)4)52(76)63-39(14)51(75)64-40(15)55(79)69(21)44(30-34(5)6)58(82)70(22)45(31-35(7)8)59(83)71(23)47(37(11)12)61(85)73(48)86-49/h25,27,32-50H,26,28-31H2,1-24H3,(H,63,76)(H,64,75)(H,65,77)(H,66,78)/b27-25+/t38-,39+,40-,41-,42+,43+,44+,45+,46+,47+,48+,49-,50-/m1/s1
InChIKeyBUTLLHOXKABARJ-LGEBDVBESA-N
XLogP3.16
TPSA284.87 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001214.60
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C/C[C@@H](C)[C@H]1ON2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)(C)C=O)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC)NC(=O)[C@H]12.
What is the InChIKey of 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?
The InChIKey is BUTLLHOXKABARJ-LGEBDVBESA-N. The full InChI is InChI=1S/C62H107N11O13/c1-25-27-28-38(13)49-48-53(77)65-42(26-2)57(81)67(19)41(16)56(80)72(24)50(62(17,18)32-74)54(78)66-46(36(9)10)60(84)68(20)43(29-33(3)4)52(76)63-39(14)51(75)64-40(15)55(79)69(21)44(30-34(5)6)58(82)70(22)45(31-35(7)8)59(83)71(23)47(37(11)12)61(85)73(48)86-49/h25,27,32-50H,26,28-31H2,1-24H3,(H,63,76)(H,64,75)(H,65,77)(H,66,78)/b27-25+/t38-,39+,40-,41-,42+,43+,44+,45+,46+,47+,48+,49-,50-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1214.60 g/mol, XLogP of 3.16, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129189275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).