(3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-12-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,6,6,7,16,19,22,25,31-nonamethyl-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

C64H109F4N11O11 — CID 176838973

About (3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-12-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,6,6,7,16,19,22,25,31-nonamethyl-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

(3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-12-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,6,6,7,16,19,22,25,31-nonamethyl-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 (PubChem CID 176838973) has the molecular formula C64H109F4N11O11 and a molecular weight of 1284.63 g/mol. Its IUPAC name is (3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-12-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,6,6,7,16,19,22,25,31-nonamethyl-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.

Molecular Properties

• Compound Name: (3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-12-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,6,6,7,16,19,22,25,31-nonamethyl-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
• PubChem CID: 176838973
• Molecular Formula: C64H109F4N11O11
• Molecular Weight: 1284.63 g/mol
• Exact Mass: 1283.82
• IUPAC Name: (3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-12-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,6,6,7,16,19,22,25,31-nonamethyl-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
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)CCN(C)C(=O)[C@H](CC(C)C)NC(=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](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C64H109F4N11O11/c1-18-41(8)55-61(89)76(14)36-53(82)74(12)37-54(83)78(16)50(34-42-22-20-19-21-23-42)60(88)75(13)35-51(80)69-46(27-25-43-24-26-44(45(65)33-43)64(66,67)68)56(84)70-48(31-39(4)5)59(87)79(17)63(9,10)62(90)71-47(30-38(2)3)58(86)73(11)29-28-52(81)77(15)49(32-40(6)7)57(85)72-55/h38-50,55H,18-37H2,1-17H3,(H,69,80)(H,70,84)(H,71,90)(H,72,85)/t41-,43?,44?,45?,46-,47-,48-,49-,50-,55-/m0/s1
• InChIKey: LVUULWKOUSOOKT-CIQLIKTLSA-N
• XLogP: 5.31
• TPSA: 258.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1284.63
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-12-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,6,6,7,16,19,22,25,31-nonamethyl-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 176838973) is (3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-12-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,6,6,7,16,19,22,25,31-nonamethyl-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.

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

The canonical SMILES for (3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-12-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,6,6,7,16,19,22,25,31-nonamethyl-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 is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)CCN(C)C(=O)[C@H](CC(C)C)NC(=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](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O.

What is the InChIKey of (3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-12-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,6,6,7,16,19,22,25,31-nonamethyl-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?

The InChIKey is LVUULWKOUSOOKT-CIQLIKTLSA-N. The full InChI is InChI=1S/C64H109F4N11O11/c1-18-41(8)55-61(89)76(14)36-53(82)74(12)37-54(83)78(16)50(34-42-22-20-19-21-23-42)60(88)75(13)35-51(80)69-46(27-25-43-24-26-44(45(65)33-43)64(66,67)68)56(84)70-48(31-39(4)5)59(87)79(17)63(9,10)62(90)71-47(30-38(2)3)58(86)73(11)29-28-52(81)77(15)49(32-40(6)7)57(85)72-55/h38-50,55H,18-37H2,1-17H3,(H,69,80)(H,70,84)(H,71,90)(H,72,85)/t41-,43?,44?,45?,46-,47-,48-,49-,50-,55-/m0/s1.

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

(3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-12-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,6,6,7,16,19,22,25,31-nonamethyl-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 has a molecular weight of 1284.63 g/mol, XLogP of 5.31, 13 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)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-12-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,6,6,7,16,19,22,25,31-nonamethyl-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 is sourced from PubChem (CID 176838973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).