(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

C64H113N11O14 — CID 59434722

IUPAC(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
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@H](C)OCCCCO)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC)NC(=O)[C@H]12
InChIInChI=1S/C64H113N11O14/c1-24-26-29-40(13)53-52-57(80)67-45(25-2)60(83)69(18)43(16)59(82)74(23)51(44(17)88-31-28-27-30-76)56(79)68-49(38(9)10)63(86)70(19)46(32-35(3)4)55(78)65-41(14)54(77)66-42(15)58(81)71(20)47(33-36(5)6)61(84)72(21)48(34-37(7)8)62(85)73(22)50(39(11)12)64(87)75(52)89-53/h24,26,35-53,76H,25,27-34H2,1-23H3,(H,65,78)(H,66,77)(H,67,80)(H,68,79)/b26-24+/t40-,41+,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53-/m1/s1
InChIKeyGMYAKMWSJVDYRC-XOMZBLATSA-N
MW1260.67 g/mol
LogP3.11
Rot. Bonds18

About (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

(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 (PubChem CID 59434722) has the molecular formula C64H113N11O14 and a molecular weight of 1260.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59434722
Molecular FormulaC64H113N11O14
Molecular Weight1260.67 g/mol
Exact Mass1259.85
IUPAC Name(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
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@H](C)OCCCCO)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC)NC(=O)[C@H]12
InChIInChI=1S/C64H113N11O14/c1-24-26-29-40(13)53-52-57(80)67-45(25-2)60(83)69(18)43(16)59(82)74(23)51(44(17)88-31-28-27-30-76)56(79)68-49(38(9)10)63(86)70(19)46(32-35(3)4)55(78)65-41(14)54(77)66-42(15)58(81)71(20)47(33-36(5)6)61(84)72(21)48(34-37(7)8)62(85)73(22)50(39(11)12)64(87)75(52)89-53/h24,26,35-53,76H,25,27-34H2,1-23H3,(H,65,78)(H,66,77)(H,67,80)(H,68,79)/b26-24+/t40-,41+,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53-/m1/s1
InChIKeyGMYAKMWSJVDYRC-XOMZBLATSA-N
XLogP3.11
TPSA297.26 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001260.67
LogP ≤ 53.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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@H](C)OCCCCO)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC)NC(=O)[C@H]12.
What is the InChIKey of (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?
The InChIKey is GMYAKMWSJVDYRC-XOMZBLATSA-N. The full InChI is InChI=1S/C64H113N11O14/c1-24-26-29-40(13)53-52-57(80)67-45(25-2)60(83)69(18)43(16)59(82)74(23)51(44(17)88-31-28-27-30-76)56(79)68-49(38(9)10)63(86)70(19)46(32-35(3)4)55(78)65-41(14)54(77)66-42(15)58(81)71(20)47(33-36(5)6)61(84)72(21)48(34-37(7)8)62(85)73(22)50(39(11)12)64(87)75(52)89-53/h24,26,35-53,76H,25,27-34H2,1-23H3,(H,65,78)(H,66,77)(H,67,80)(H,68,79)/b26-24+/t40-,41+,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 1260.67 g/mol, XLogP of 3.11, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59434722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).