(3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-3-butyl-18-[(4-chlorocyclohexyl)methyl]-12-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,6,6,7,16,19,22,25,31,34-decamethyl-9,30-bis(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

C65H110ClF4N11O11 — CID 176839231

About (3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-3-butyl-18-[(4-chlorocyclohexyl)methyl]-12-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,6,6,7,16,19,22,25,31,34-decamethyl-9,30-bis(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

(3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-3-butyl-18-[(4-chlorocyclohexyl)methyl]-12-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,6,6,7,16,19,22,25,31,34-decamethyl-9,30-bis(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 (PubChem CID 176839231) has the molecular formula C65H110ClF4N11O11 and a molecular weight of 1333.11 g/mol. Its IUPAC name is (3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-3-butyl-18-[(4-chlorocyclohexyl)methyl]-12-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,6,6,7,16,19,22,25,31,34-decamethyl-9,30-bis(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.

Molecular Properties

• Compound Name: (3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-3-butyl-18-[(4-chlorocyclohexyl)methyl]-12-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,6,6,7,16,19,22,25,31,34-decamethyl-9,30-bis(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
• PubChem CID: 176839231
• Molecular Formula: C65H110ClF4N11O11
• Molecular Weight: 1333.11 g/mol
• Exact Mass: 1331.80
• IUPAC Name: (3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-3-butyl-18-[(4-chlorocyclohexyl)methyl]-12-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,6,6,7,16,19,22,25,31,34-decamethyl-9,30-bis(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
• SMILES: CCCC[C@@H]1NC(=O)C(C)(C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC2CCC(C(F)(F)F)C(F)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(Cl)CC2)N(C)C(=O)CN(C)C(=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)C1=O
• InChI: InChI=1S/C65H110ClF4N11O11/c1-18-20-21-48-59(88)78(14)41(8)32-53(83)79(15)50(31-39(5)6)58(87)74-56(40(7)19-2)62(91)77(13)36-54(84)75(11)37-55(85)80(16)51(34-43-22-26-44(66)27-23-43)61(90)76(12)35-52(82)71-47(29-25-42-24-28-45(46(67)33-42)65(68,69)70)57(86)72-49(30-38(3)4)60(89)81(17)64(9,10)63(92)73-48/h38-51,56H,18-37H2,1-17H3,(H,71,82)(H,72,86)(H,73,92)(H,74,87)/t40-,41+,42?,43?,44?,45?,46?,47-,48-,49-,50-,51-,56-/m0/s1
• InChIKey: DIEDXLPTWQVMEV-BJOZJTIFSA-N
• XLogP: 6.06
• TPSA: 258.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1333.11
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-3-butyl-18-[(4-chlorocyclohexyl)methyl]-12-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,6,6,7,16,19,22,25,31,34-decamethyl-9,30-bis(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?

The IUPAC name of (3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-3-butyl-18-[(4-chlorocyclohexyl)methyl]-12-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,6,6,7,16,19,22,25,31,34-decamethyl-9,30-bis(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 176839231) is (3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-3-butyl-18-[(4-chlorocyclohexyl)methyl]-12-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,6,6,7,16,19,22,25,31,34-decamethyl-9,30-bis(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.

What is the SMILES notation for (3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-3-butyl-18-[(4-chlorocyclohexyl)methyl]-12-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,6,6,7,16,19,22,25,31,34-decamethyl-9,30-bis(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?

The canonical SMILES for (3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-3-butyl-18-[(4-chlorocyclohexyl)methyl]-12-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,6,6,7,16,19,22,25,31,34-decamethyl-9,30-bis(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 is CCCC[C@@H]1NC(=O)C(C)(C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC2CCC(C(F)(F)F)C(F)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(Cl)CC2)N(C)C(=O)CN(C)C(=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)C1=O.

What is the InChIKey of (3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-3-butyl-18-[(4-chlorocyclohexyl)methyl]-12-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,6,6,7,16,19,22,25,31,34-decamethyl-9,30-bis(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?

The InChIKey is DIEDXLPTWQVMEV-BJOZJTIFSA-N. The full InChI is InChI=1S/C65H110ClF4N11O11/c1-18-20-21-48-59(88)78(14)41(8)32-53(83)79(15)50(31-39(5)6)58(87)74-56(40(7)19-2)62(91)77(13)36-54(84)75(11)37-55(85)80(16)51(34-43-22-26-44(66)27-23-43)61(90)76(12)35-52(82)71-47(29-25-42-24-28-45(46(67)33-42)65(68,69)70)57(86)72-49(30-38(3)4)60(89)81(17)64(9,10)63(92)73-48/h38-51,56H,18-37H2,1-17H3,(H,71,82)(H,72,86)(H,73,92)(H,74,87)/t40-,41+,42?,43?,44?,45?,46?,47-,48-,49-,50-,51-,56-/m0/s1.

What are the key properties of (3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-3-butyl-18-[(4-chlorocyclohexyl)methyl]-12-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,6,6,7,16,19,22,25,31,34-decamethyl-9,30-bis(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?

(3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-3-butyl-18-[(4-chlorocyclohexyl)methyl]-12-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,6,6,7,16,19,22,25,31,34-decamethyl-9,30-bis(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 has a molecular weight of 1333.11 g/mol, XLogP of 6.06, 14 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)-27-[(2S)-butan-2-yl]-3-butyl-18-[(4-chlorocyclohexyl)methyl]-12-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,6,6,7,16,19,22,25,31,34-decamethyl-9,30-bis(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 is sourced from PubChem (CID 176839231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).