(6S,9S,13R,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-4,10,13,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-22-prop-2-ynyl-31-[[4-(trifluoromethyl)phenyl]methyl]-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

C64H91F3IN11O11 — CID 156691975

IUPAC(6S,9S,13R,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-4,10,13,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-22-prop-2-ynyl-31-[[4-(trifluoromethyl)phenyl]methyl]-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
SMILESC#CC[C@@H]1NC(=O)[C@H](Cc2cccc(I)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)N(C)C(=O)[C@@H]2CCN2C(=O)CN(C)C(=O)[C@H]([C@@H](C)CC)NC(=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)C1=O
InChIInChI=1S/C64H91F3IN11O11/c1-17-20-45-58(86)78(16)63(9,10)62(90)71-47(29-37(3)4)57(85)75(13)40(8)31-52(81)76(14)49(30-38(5)6)56(84)72-54(39(7)18-2)61(89)74(12)36-53(82)79-28-27-48(79)60(88)77(15)50(34-41-23-25-43(26-24-41)64(65,66)67)59(87)73(11)35-51(80)69-46(55(83)70-45)33-42-21-19-22-44(68)32-42/h1,19,21-26,32,37-40,45-50,54H,18,20,27-31,33-36H2,2-16H3,(H,69,80)(H,70,83)(H,71,90)(H,72,84)/t39-,40+,45-,46-,47-,48-,49-,50-,54-/m0/s1
InChIKeyOUXRUKUVRGSKPO-VIFHPWDPSA-N
MW1374.40 g/mol
LogP3.86
Rot. Bonds11

About (6S,9S,13R,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-4,10,13,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-22-prop-2-ynyl-31-[[4-(trifluoromethyl)phenyl]methyl]-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,34S)-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-4,10,13,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-22-prop-2-ynyl-31-[[4-(trifluoromethyl)phenyl]methyl]-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 156691975) has the molecular formula C64H91F3IN11O11 and a molecular weight of 1374.40 g/mol. Its IUPAC name is (6S,9S,13R,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-4,10,13,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-22-prop-2-ynyl-31-[[4-(trifluoromethyl)phenyl]methyl]-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,34S)-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-4,10,13,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-22-prop-2-ynyl-31-[[4-(trifluoromethyl)phenyl]methyl]-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 CID156691975
Molecular FormulaC64H91F3IN11O11
Molecular Weight1374.40 g/mol
Exact Mass1373.59
IUPAC Name(6S,9S,13R,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-4,10,13,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-22-prop-2-ynyl-31-[[4-(trifluoromethyl)phenyl]methyl]-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
SMILESC#CC[C@@H]1NC(=O)[C@H](Cc2cccc(I)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)N(C)C(=O)[C@@H]2CCN2C(=O)CN(C)C(=O)[C@H]([C@@H](C)CC)NC(=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)C1=O
InChIInChI=1S/C64H91F3IN11O11/c1-17-20-45-58(86)78(16)63(9,10)62(90)71-47(29-37(3)4)57(85)75(13)40(8)31-52(81)76(14)49(30-38(5)6)56(84)72-54(39(7)18-2)61(89)74(12)36-53(82)79-28-27-48(79)60(88)77(15)50(34-41-23-25-43(26-24-41)64(65,66)67)59(87)73(11)35-51(80)69-46(55(83)70-45)33-42-21-19-22-44(68)32-42/h1,19,21-26,32,37-40,45-50,54H,18,20,27-31,33-36H2,2-16H3,(H,69,80)(H,70,83)(H,71,90)(H,72,84)/t39-,40+,45-,46-,47-,48-,49-,50-,54-/m0/s1
InChIKeyOUXRUKUVRGSKPO-VIFHPWDPSA-N
XLogP3.86
TPSA258.57 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001374.40
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (6S,9S,13R,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-4,10,13,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-22-prop-2-ynyl-31-[[4-(trifluoromethyl)phenyl]methyl]-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,34S)-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-4,10,13,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-22-prop-2-ynyl-31-[[4-(trifluoromethyl)phenyl]methyl]-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,34S)-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-4,10,13,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-22-prop-2-ynyl-31-[[4-(trifluoromethyl)phenyl]methyl]-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 156691975) is (6S,9S,13R,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-4,10,13,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-22-prop-2-ynyl-31-[[4-(trifluoromethyl)phenyl]methyl]-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,34S)-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-4,10,13,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-22-prop-2-ynyl-31-[[4-(trifluoromethyl)phenyl]methyl]-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,34S)-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-4,10,13,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-22-prop-2-ynyl-31-[[4-(trifluoromethyl)phenyl]methyl]-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 C#CC[C@@H]1NC(=O)[C@H](Cc2cccc(I)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)N(C)C(=O)[C@@H]2CCN2C(=O)CN(C)C(=O)[C@H]([C@@H](C)CC)NC(=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)C1=O.
What is the InChIKey of (6S,9S,13R,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-4,10,13,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-22-prop-2-ynyl-31-[[4-(trifluoromethyl)phenyl]methyl]-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 OUXRUKUVRGSKPO-VIFHPWDPSA-N. The full InChI is InChI=1S/C64H91F3IN11O11/c1-17-20-45-58(86)78(16)63(9,10)62(90)71-47(29-37(3)4)57(85)75(13)40(8)31-52(81)76(14)49(30-38(5)6)56(84)72-54(39(7)18-2)61(89)74(12)36-53(82)79-28-27-48(79)60(88)77(15)50(34-41-23-25-43(26-24-41)64(65,66)67)59(87)73(11)35-51(80)69-46(55(83)70-45)33-42-21-19-22-44(68)32-42/h1,19,21-26,32,37-40,45-50,54H,18,20,27-31,33-36H2,2-16H3,(H,69,80)(H,70,83)(H,71,90)(H,72,84)/t39-,40+,45-,46-,47-,48-,49-,50-,54-/m0/s1.
What are the key properties of (6S,9S,13R,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-4,10,13,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-22-prop-2-ynyl-31-[[4-(trifluoromethyl)phenyl]methyl]-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,34S)-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-4,10,13,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-22-prop-2-ynyl-31-[[4-(trifluoromethyl)phenyl]methyl]-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 1374.40 g/mol, XLogP of 3.86, 11 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,34S)-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-4,10,13,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-22-prop-2-ynyl-31-[[4-(trifluoromethyl)phenyl]methyl]-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 156691975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).