(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-4-ethoxy-1-hydroxy-2-methylbutyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21,24-tri(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

C61H111N11O13 — CID 71719706

IUPAC(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-4-ethoxy-1-hydroxy-2-methylbutyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21,24-tri(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
SMILESCCOCC[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](C(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/C61H111N11O13/c1-25-42-57(80)66(18)32-46(73)70(22)48(37(11)12)54(77)65-47(36(9)10)60(83)67(19)43(29-33(3)4)53(76)62-40(16)52(75)63-41(17)56(79)68(20)44(30-34(5)6)58(81)69(21)45(31-35(7)8)59(82)71(23)49(38(13)14)61(84)72(24)50(55(78)64-42)51(74)39(15)27-28-85-26-2/h33-45,47-51,74H,25-32H2,1-24H3,(H,62,76)(H,63,75)(H,64,78)(H,65,77)/t39-,40+,41-,42+,43+,44+,45+,47+,48+,49+,50+,51-/m1/s1
InChIKeyODDCWOFDXCRZOY-ZDLSKCILSA-N
MW1206.62 g/mol
LogP2.34
Rot. Bonds16

About (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-4-ethoxy-1-hydroxy-2-methylbutyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21,24-tri(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

(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-4-ethoxy-1-hydroxy-2-methylbutyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21,24-tri(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 (PubChem CID 71719706) has the molecular formula C61H111N11O13 and a molecular weight of 1206.62 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-4-ethoxy-1-hydroxy-2-methylbutyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21,24-tri(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.

Molecular Properties

Compound Name(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-4-ethoxy-1-hydroxy-2-methylbutyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21,24-tri(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
PubChem CID71719706
Molecular FormulaC61H111N11O13
Molecular Weight1206.62 g/mol
Exact Mass1205.84
IUPAC Name(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-4-ethoxy-1-hydroxy-2-methylbutyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21,24-tri(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
SMILESCCOCC[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](C(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/C61H111N11O13/c1-25-42-57(80)66(18)32-46(73)70(22)48(37(11)12)54(77)65-47(36(9)10)60(83)67(19)43(29-33(3)4)53(76)62-40(16)52(75)63-41(17)56(79)68(20)44(30-34(5)6)58(81)69(21)45(31-35(7)8)59(82)71(23)49(38(13)14)61(84)72(24)50(55(78)64-42)51(74)39(15)27-28-85-26-2/h33-45,47-51,74H,25-32H2,1-24H3,(H,62,76)(H,63,75)(H,64,78)(H,65,77)/t39-,40+,41-,42+,43+,44+,45+,47+,48+,49+,50+,51-/m1/s1
InChIKeyODDCWOFDXCRZOY-ZDLSKCILSA-N
XLogP2.34
TPSA288.03 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001206.62
LogP ≤ 52.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-4-ethoxy-1-hydroxy-2-methylbutyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21,24-tri(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-4-ethoxy-1-hydroxy-2-methylbutyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21,24-tri(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?
The IUPAC name of (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-4-ethoxy-1-hydroxy-2-methylbutyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21,24-tri(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 71719706) is (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-4-ethoxy-1-hydroxy-2-methylbutyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21,24-tri(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.
What is the SMILES notation for (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-4-ethoxy-1-hydroxy-2-methylbutyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21,24-tri(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?
The canonical SMILES for (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-4-ethoxy-1-hydroxy-2-methylbutyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21,24-tri(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 is CCOCC[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](C(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 (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-4-ethoxy-1-hydroxy-2-methylbutyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21,24-tri(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?
The InChIKey is ODDCWOFDXCRZOY-ZDLSKCILSA-N. The full InChI is InChI=1S/C61H111N11O13/c1-25-42-57(80)66(18)32-46(73)70(22)48(37(11)12)54(77)65-47(36(9)10)60(83)67(19)43(29-33(3)4)53(76)62-40(16)52(75)63-41(17)56(79)68(20)44(30-34(5)6)58(81)69(21)45(31-35(7)8)59(82)71(23)49(38(13)14)61(84)72(24)50(55(78)64-42)51(74)39(15)27-28-85-26-2/h33-45,47-51,74H,25-32H2,1-24H3,(H,62,76)(H,63,75)(H,64,78)(H,65,77)/t39-,40+,41-,42+,43+,44+,45+,47+,48+,49+,50+,51-/m1/s1.
What are the key properties of (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-4-ethoxy-1-hydroxy-2-methylbutyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21,24-tri(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?
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-4-ethoxy-1-hydroxy-2-methylbutyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21,24-tri(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 has a molecular weight of 1206.62 g/mol, XLogP of 2.34, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-4-ethoxy-1-hydroxy-2-methylbutyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21,24-tri(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 is sourced from PubChem (CID 71719706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).