(3S,9S,12S,18S,27S,30S,34R)-18-(cyclohexylmethyl)-12-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-27-prop-2-ynyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C64H99F4N11O11 — CID 156690905

IUPAC(3S,9S,12S,18S,27S,30S,34R)-18-(cyclohexylmethyl)-12-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-27-prop-2-ynyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
SMILESC#CC[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCc2ccc(C(F)(F)F)c(F)c2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
InChIInChI=1S/C64H99F4N11O11/c1-18-22-46-59(87)75(13)36-54(82)73(11)37-55(83)77(15)51(34-42-23-20-19-21-24-42)61(89)74(12)35-52(80)70-47(28-26-43-25-27-44(45(65)33-43)64(66,67)68)60(88)78(16)50(31-40(6)7)58(86)72-63(9,10)62(90)79(17)49(30-39(4)5)56(84)69-41(8)32-53(81)76(14)48(29-38(2)3)57(85)71-46/h1,25,27,33,38-42,46-51H,19-24,26,28-32,34-37H2,2-17H3,(H,69,84)(H,70,80)(H,71,85)(H,72,86)/t41-,46+,47+,48+,49+,50+,51+/m1/s1
InChIKeyITRHQHORLIDJQI-LMWHOQNBSA-N
MW1274.55 g/mol
LogP4.37
Rot. Bonds12

About (3S,9S,12S,18S,27S,30S,34R)-18-(cyclohexylmethyl)-12-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-27-prop-2-ynyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

(3S,9S,12S,18S,27S,30S,34R)-18-(cyclohexylmethyl)-12-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-27-prop-2-ynyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 156690905) has the molecular formula C64H99F4N11O11 and a molecular weight of 1274.55 g/mol. Its IUPAC name is (3S,9S,12S,18S,27S,30S,34R)-18-(cyclohexylmethyl)-12-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-27-prop-2-ynyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

Compound Name(3S,9S,12S,18S,27S,30S,34R)-18-(cyclohexylmethyl)-12-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-27-prop-2-ynyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
PubChem CID156690905
Molecular FormulaC64H99F4N11O11
Molecular Weight1274.55 g/mol
Exact Mass1273.75
IUPAC Name(3S,9S,12S,18S,27S,30S,34R)-18-(cyclohexylmethyl)-12-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-27-prop-2-ynyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
SMILESC#CC[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCc2ccc(C(F)(F)F)c(F)c2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
InChIInChI=1S/C64H99F4N11O11/c1-18-22-46-59(87)75(13)36-54(82)73(11)37-55(83)77(15)51(34-42-23-20-19-21-24-42)61(89)74(12)35-52(80)70-47(28-26-43-25-27-44(45(65)33-43)64(66,67)68)60(88)78(16)50(31-40(6)7)58(86)72-63(9,10)62(90)79(17)49(30-39(4)5)56(84)69-41(8)32-53(81)76(14)48(29-38(2)3)57(85)71-46/h1,25,27,33,38-42,46-51H,19-24,26,28-32,34-37H2,2-17H3,(H,69,84)(H,70,80)(H,71,85)(H,72,86)/t41-,46+,47+,48+,49+,50+,51+/m1/s1
InChIKeyITRHQHORLIDJQI-LMWHOQNBSA-N
XLogP4.37
TPSA258.57 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001274.55
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3S,9S,12S,18S,27S,30S,34R)-18-(cyclohexylmethyl)-12-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-27-prop-2-ynyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone with MolForge

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Related Compounds

(3S,9S,18S,21S,25R,28S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21,28-bis(2-methylpropyl)-18-prop-2-ynylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone
CID 171917890
(3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-12-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 163753184
(4R,7S,13S,16S,22S,31S,34S)-31-[(2S)-butan-2-yl]-22-(cyclohexylmethyl)-4,8,10,10,14,20,23,26,29-nonamethyl-7,13-bis(2-methylpropyl)-16-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,5,8,11,14,17,20,23,26,29,32-undecazabicyclo[32.4.0]octatriacontane-2,6,9,12,15,18,21,24,27,30,33-undecone
CID 156692167
(3S,9S,12S,18S,27S,30S,34S)-27-cyclohexyl-18-(5,5-difluoropentyl)-12-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31-nonamethyl-3,9,30-tris(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 156691145
(3S,9S,18S,21S,25R,28S,34S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-18-(cyclopropylmethyl)-7,10,13,16,22,25,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone
CID 156692114
(3S,9S,18S,21S,25R,28S,34S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclobutylmethyl)-9-(cyclohexylmethyl)-7,10,13,16,22,25,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone
CID 156691814
(6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-(cyclohexylmethyl)-25-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,10,13,14,19,19,20,29,32-nonamethyl-9,16,22-tris(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 171916962
(4R,7S,13S,16S,22S,31S,34S)-31-[(2S)-butan-2-yl]-22-(cyclohexylmethyl)-16-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,5,10,10,11,20,23,26,29-nonamethyl-7,13-bis(2-methylpropyl)-1,5,8,11,14,17,20,23,26,29,32-undecazabicyclo[32.4.0]octatriacontane-2,6,9,12,15,18,21,24,27,30,33-undecone
CID 156692083
(3S,9S,18S,21S,25S,28S,34S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)-18-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone
CID 156691498
(3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-(cyclobutylmethyl)-9-(cyclohexylmethyl)-7,10,13,16,22,25,29-heptamethyl-21-(2-methylpropyl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone
CID 156692305
(3R,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,6,6,7,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 156691171
(3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone
CID 156690703

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,18S,27S,30S,34R)-18-(cyclohexylmethyl)-12-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-27-prop-2-ynyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?
The IUPAC name of (3S,9S,12S,18S,27S,30S,34R)-18-(cyclohexylmethyl)-12-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-27-prop-2-ynyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 156690905) is (3S,9S,12S,18S,27S,30S,34R)-18-(cyclohexylmethyl)-12-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-27-prop-2-ynyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.
What is the SMILES notation for (3S,9S,12S,18S,27S,30S,34R)-18-(cyclohexylmethyl)-12-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-27-prop-2-ynyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?
The canonical SMILES for (3S,9S,12S,18S,27S,30S,34R)-18-(cyclohexylmethyl)-12-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-27-prop-2-ynyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is C#CC[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCc2ccc(C(F)(F)F)c(F)c2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O.
What is the InChIKey of (3S,9S,12S,18S,27S,30S,34R)-18-(cyclohexylmethyl)-12-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-27-prop-2-ynyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?
The InChIKey is ITRHQHORLIDJQI-LMWHOQNBSA-N. The full InChI is InChI=1S/C64H99F4N11O11/c1-18-22-46-59(87)75(13)36-54(82)73(11)37-55(83)77(15)51(34-42-23-20-19-21-24-42)61(89)74(12)35-52(80)70-47(28-26-43-25-27-44(45(65)33-43)64(66,67)68)60(88)78(16)50(31-40(6)7)58(86)72-63(9,10)62(90)79(17)49(30-39(4)5)56(84)69-41(8)32-53(81)76(14)48(29-38(2)3)57(85)71-46/h1,25,27,33,38-42,46-51H,19-24,26,28-32,34-37H2,2-17H3,(H,69,84)(H,70,80)(H,71,85)(H,72,86)/t41-,46+,47+,48+,49+,50+,51+/m1/s1.
What are the key properties of (3S,9S,12S,18S,27S,30S,34R)-18-(cyclohexylmethyl)-12-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-27-prop-2-ynyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?
(3S,9S,12S,18S,27S,30S,34R)-18-(cyclohexylmethyl)-12-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-27-prop-2-ynyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 1274.55 g/mol, XLogP of 4.37, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,12S,18S,27S,30S,34R)-18-(cyclohexylmethyl)-12-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-27-prop-2-ynyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 156690905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).