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

C65H112F3N11O11 — CID 176840337

About (3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-1,6,6,7,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]-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]-18-(cyclohexylmethyl)-1,6,6,7,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]-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 176840337) has the molecular formula C65H112F3N11O11 and a molecular weight of 1280.67 g/mol. Its IUPAC name is (3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-1,6,6,7,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]-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]-18-(cyclohexylmethyl)-1,6,6,7,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]-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: 176840337
• Molecular Formula: C65H112F3N11O11
• Molecular Weight: 1280.67 g/mol
• Exact Mass: 1279.85
• IUPAC Name: (3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-1,6,6,7,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]-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)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)NC(=O)[C@H](CCC2CCC(C(F)(F)F)CC2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C65H112F3N11O11/c1-19-42(8)56-62(89)75(14)37-54(82)73(12)38-55(83)78(17)51(35-45-23-21-20-22-24-45)61(88)74(13)36-52(80)69-47(30-27-44-25-28-46(29-26-44)65(66,67)68)57(84)70-49(32-40(4)5)60(87)79(18)64(10,11)63(90)71-48(31-39(2)3)59(86)76(15)43(9)34-53(81)77(16)50(33-41(6)7)58(85)72-56/h39-51,56H,19-38H2,1-18H3,(H,69,80)(H,70,84)(H,71,90)(H,72,85)/t42-,43+,44?,46?,47-,48-,49-,50-,51-,56-/m0/s1
• InChIKey: XHRKWTBNQRWWKX-QADVSHMZSA-N
• XLogP: 5.75
• 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	1280.67
LogP ≤ 5	5.75
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,34R)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-1,6,6,7,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]-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]-18-(cyclohexylmethyl)-1,6,6,7,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]-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 176840337) is (3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-1,6,6,7,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]-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]-18-(cyclohexylmethyl)-1,6,6,7,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]-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]-18-(cyclohexylmethyl)-1,6,6,7,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]-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)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)NC(=O)[C@H](CCC2CCC(C(F)(F)F)CC2)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)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-1,6,6,7,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]-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 XHRKWTBNQRWWKX-QADVSHMZSA-N. The full InChI is InChI=1S/C65H112F3N11O11/c1-19-42(8)56-62(89)75(14)37-54(82)73(12)38-55(83)78(17)51(35-45-23-21-20-22-24-45)61(88)74(13)36-52(80)69-47(30-27-44-25-28-46(29-26-44)65(66,67)68)57(84)70-49(32-40(4)5)60(87)79(18)64(10,11)63(90)71-48(31-39(2)3)59(86)76(15)43(9)34-53(81)77(16)50(33-41(6)7)58(85)72-56/h39-51,56H,19-38H2,1-18H3,(H,69,80)(H,70,84)(H,71,90)(H,72,85)/t42-,43+,44?,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]-18-(cyclohexylmethyl)-1,6,6,7,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]-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]-18-(cyclohexylmethyl)-1,6,6,7,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]-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 1280.67 g/mol, XLogP of 5.75, 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,34R)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-1,6,6,7,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]-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 176840337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).