(6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-25-[(3-iodophenyl)methyl]-4,10,13,14,19,19,20,29,32-nonamethyl-22-(3-methylbut-2-enyl)-9,16-bis(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone

C65H97ClIN11O11 — CID 171917815

IUPAC(6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-25-[(3-iodophenyl)methyl]-4,10,13,14,19,19,20,29,32-nonamethyl-22-(3-methylbut-2-enyl)-9,16-bis(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)C(C)(C)N(C)C(=O)[C@H](CC=C(C)C)NC(=O)[C@H](Cc2cccc(I)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(Cl)cc2)N(C)C(=O)C2CCN2C(=O)CN(C)C1=O
InChIInChI=1S/C65H97ClIN11O11/c1-18-41(8)56-63(88)73(13)37-55(81)78-29-28-50(78)62(87)76(16)52(35-43-23-25-45(66)26-24-43)61(86)72(12)36-53(79)68-48(34-44-20-19-21-46(67)33-44)57(82)69-47(27-22-38(2)3)60(85)77(17)65(10,11)64(89)70-49(30-39(4)5)59(84)74(14)42(9)32-54(80)75(15)51(31-40(6)7)58(83)71-56/h19-26,33,39-42,47-52,56H,18,27-32,34-37H2,1-17H3,(H,68,79)(H,69,82)(H,70,89)(H,71,83)/t41-,42+,47-,48-,49-,50?,51-,52-,56-/m0/s1
InChIKeyWTUXUWYLJKGEHO-CEBCDZFDSA-N
MW1370.91 g/mol
LogP4.82
Rot. Bonds12

About (6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-25-[(3-iodophenyl)methyl]-4,10,13,14,19,19,20,29,32-nonamethyl-22-(3-methylbut-2-enyl)-9,16-bis(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone

(6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-25-[(3-iodophenyl)methyl]-4,10,13,14,19,19,20,29,32-nonamethyl-22-(3-methylbut-2-enyl)-9,16-bis(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone (PubChem CID 171917815) has the molecular formula C65H97ClIN11O11 and a molecular weight of 1370.91 g/mol. Its IUPAC name is (6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-25-[(3-iodophenyl)methyl]-4,10,13,14,19,19,20,29,32-nonamethyl-22-(3-methylbut-2-enyl)-9,16-bis(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone.

Molecular Properties

Compound Name(6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-25-[(3-iodophenyl)methyl]-4,10,13,14,19,19,20,29,32-nonamethyl-22-(3-methylbut-2-enyl)-9,16-bis(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone
PubChem CID171917815
Molecular FormulaC65H97ClIN11O11
Molecular Weight1370.91 g/mol
Exact Mass1369.61
IUPAC Name(6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-25-[(3-iodophenyl)methyl]-4,10,13,14,19,19,20,29,32-nonamethyl-22-(3-methylbut-2-enyl)-9,16-bis(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)C(C)(C)N(C)C(=O)[C@H](CC=C(C)C)NC(=O)[C@H](Cc2cccc(I)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(Cl)cc2)N(C)C(=O)C2CCN2C(=O)CN(C)C1=O
InChIInChI=1S/C65H97ClIN11O11/c1-18-41(8)56-63(88)73(13)37-55(81)78-29-28-50(78)62(87)76(16)52(35-43-23-25-45(66)26-24-43)61(86)72(12)36-53(79)68-48(34-44-20-19-21-46(67)33-44)57(82)69-47(27-22-38(2)3)60(85)77(17)65(10,11)64(89)70-49(30-39(4)5)59(84)74(14)42(9)32-54(80)75(15)51(31-40(6)7)58(83)71-56/h19-26,33,39-42,47-52,56H,18,27-32,34-37H2,1-17H3,(H,68,79)(H,69,82)(H,70,89)(H,71,83)/t41-,42+,47-,48-,49-,50?,51-,52-,56-/m0/s1
InChIKeyWTUXUWYLJKGEHO-CEBCDZFDSA-N
XLogP4.82
TPSA258.57 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001370.91
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-25-[(3-iodophenyl)methyl]-4,10,13,14,19,19,20,29,32-nonamethyl-22-(3-methylbut-2-enyl)-9,16-bis(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-25-[(3-iodophenyl)methyl]-4,10,13,14,19,19,20,29,32-nonamethyl-22-(3-methylbut-2-enyl)-9,16-bis(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone?
The IUPAC name of (6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-25-[(3-iodophenyl)methyl]-4,10,13,14,19,19,20,29,32-nonamethyl-22-(3-methylbut-2-enyl)-9,16-bis(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone (CID 171917815) is (6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-25-[(3-iodophenyl)methyl]-4,10,13,14,19,19,20,29,32-nonamethyl-22-(3-methylbut-2-enyl)-9,16-bis(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone.
What is the SMILES notation for (6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-25-[(3-iodophenyl)methyl]-4,10,13,14,19,19,20,29,32-nonamethyl-22-(3-methylbut-2-enyl)-9,16-bis(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone?
The canonical SMILES for (6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-25-[(3-iodophenyl)methyl]-4,10,13,14,19,19,20,29,32-nonamethyl-22-(3-methylbut-2-enyl)-9,16-bis(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)C(C)(C)N(C)C(=O)[C@H](CC=C(C)C)NC(=O)[C@H](Cc2cccc(I)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(Cl)cc2)N(C)C(=O)C2CCN2C(=O)CN(C)C1=O.
What is the InChIKey of (6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-25-[(3-iodophenyl)methyl]-4,10,13,14,19,19,20,29,32-nonamethyl-22-(3-methylbut-2-enyl)-9,16-bis(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone?
The InChIKey is WTUXUWYLJKGEHO-CEBCDZFDSA-N. The full InChI is InChI=1S/C65H97ClIN11O11/c1-18-41(8)56-63(88)73(13)37-55(81)78-29-28-50(78)62(87)76(16)52(35-43-23-25-45(66)26-24-43)61(86)72(12)36-53(79)68-48(34-44-20-19-21-46(67)33-44)57(82)69-47(27-22-38(2)3)60(85)77(17)65(10,11)64(89)70-49(30-39(4)5)59(84)74(14)42(9)32-54(80)75(15)51(31-40(6)7)58(83)71-56/h19-26,33,39-42,47-52,56H,18,27-32,34-37H2,1-17H3,(H,68,79)(H,69,82)(H,70,89)(H,71,83)/t41-,42+,47-,48-,49-,50?,51-,52-,56-/m0/s1.
What are the key properties of (6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-25-[(3-iodophenyl)methyl]-4,10,13,14,19,19,20,29,32-nonamethyl-22-(3-methylbut-2-enyl)-9,16-bis(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone?
(6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-25-[(3-iodophenyl)methyl]-4,10,13,14,19,19,20,29,32-nonamethyl-22-(3-methylbut-2-enyl)-9,16-bis(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone has a molecular weight of 1370.91 g/mol, XLogP of 4.82, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-25-[(3-iodophenyl)methyl]-4,10,13,14,19,19,20,29,32-nonamethyl-22-(3-methylbut-2-enyl)-9,16-bis(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone is sourced from PubChem (CID 171917815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).