(3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-(5,5-difluoropentyl)-12-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,4,6,6,10,16,19,22,25,31-decamethyl-3,9,30-tris(2-methylpropyl)-34-(piperidine-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

C69H116F6N12O12 — CID 176838756

About (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-(5,5-difluoropentyl)-12-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,4,6,6,10,16,19,22,25,31-decamethyl-3,9,30-tris(2-methylpropyl)-34-(piperidine-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

(3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-(5,5-difluoropentyl)-12-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,4,6,6,10,16,19,22,25,31-decamethyl-3,9,30-tris(2-methylpropyl)-34-(piperidine-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 (PubChem CID 176838756) has the molecular formula C69H116F6N12O12 and a molecular weight of 1419.75 g/mol. Its IUPAC name is (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-(5,5-difluoropentyl)-12-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,4,6,6,10,16,19,22,25,31-decamethyl-3,9,30-tris(2-methylpropyl)-34-(piperidine-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.

Molecular Properties

• Compound Name: (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-(5,5-difluoropentyl)-12-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,4,6,6,10,16,19,22,25,31-decamethyl-3,9,30-tris(2-methylpropyl)-34-(piperidine-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
• PubChem CID: 176838756
• Molecular Formula: C69H116F6N12O12
• Molecular Weight: 1419.75 g/mol
• Exact Mass: 1418.87
• IUPAC Name: (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-(5,5-difluoropentyl)-12-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,4,6,6,10,16,19,22,25,31-decamethyl-3,9,30-tris(2-methylpropyl)-34-(piperidine-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
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=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](CCCCC(F)F)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C69H116F6N12O12/c1-19-44(8)59-66(98)81(13)39-57(90)79(11)40-58(91)82(14)49(25-21-22-26-54(71)72)63(95)80(12)38-55(88)76-48(30-28-45-27-29-46(47(70)36-45)69(73,74)75)62(94)84(16)51(34-42(4)5)61(93)78-68(9,10)67(99)86(18)52(35-43(6)7)64(96)85(17)53(65(97)87-31-23-20-24-32-87)37-56(89)83(15)50(33-41(2)3)60(92)77-59/h41-54,59H,19-40H2,1-18H3,(H,76,88)(H,77,92)(H,78,93)/t44-,45?,46?,47?,48-,49-,50-,51-,52-,53-,59-/m0/s1
• InChIKey: DNPOVDWZGXIPIM-QMNZJDEJSA-N
• XLogP: 5.88
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1419.75
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-(5,5-difluoropentyl)-12-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,4,6,6,10,16,19,22,25,31-decamethyl-3,9,30-tris(2-methylpropyl)-34-(piperidine-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?

The IUPAC name of (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-(5,5-difluoropentyl)-12-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,4,6,6,10,16,19,22,25,31-decamethyl-3,9,30-tris(2-methylpropyl)-34-(piperidine-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 176838756) is (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-(5,5-difluoropentyl)-12-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,4,6,6,10,16,19,22,25,31-decamethyl-3,9,30-tris(2-methylpropyl)-34-(piperidine-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.

What is the SMILES notation for (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-(5,5-difluoropentyl)-12-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,4,6,6,10,16,19,22,25,31-decamethyl-3,9,30-tris(2-methylpropyl)-34-(piperidine-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?

The canonical SMILES for (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-(5,5-difluoropentyl)-12-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,4,6,6,10,16,19,22,25,31-decamethyl-3,9,30-tris(2-methylpropyl)-34-(piperidine-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 is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=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](CCCCC(F)F)N(C)C(=O)CN(C)C(=O)CN(C)C1=O.

What is the InChIKey of (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-(5,5-difluoropentyl)-12-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,4,6,6,10,16,19,22,25,31-decamethyl-3,9,30-tris(2-methylpropyl)-34-(piperidine-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?

The InChIKey is DNPOVDWZGXIPIM-QMNZJDEJSA-N. The full InChI is InChI=1S/C69H116F6N12O12/c1-19-44(8)59-66(98)81(13)39-57(90)79(11)40-58(91)82(14)49(25-21-22-26-54(71)72)63(95)80(12)38-55(88)76-48(30-28-45-27-29-46(47(70)36-45)69(73,74)75)62(94)84(16)51(34-42(4)5)61(93)78-68(9,10)67(99)86(18)52(35-43(6)7)64(96)85(17)53(65(97)87-31-23-20-24-32-87)37-56(89)83(15)50(33-41(2)3)60(92)77-59/h41-54,59H,19-40H2,1-18H3,(H,76,88)(H,77,92)(H,78,93)/t44-,45?,46?,47?,48-,49-,50-,51-,52-,53-,59-/m0/s1.

What are the key properties of (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-(5,5-difluoropentyl)-12-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,4,6,6,10,16,19,22,25,31-decamethyl-3,9,30-tris(2-methylpropyl)-34-(piperidine-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?

(3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-(5,5-difluoropentyl)-12-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,4,6,6,10,16,19,22,25,31-decamethyl-3,9,30-tris(2-methylpropyl)-34-(piperidine-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 has a molecular weight of 1419.75 g/mol, XLogP of 5.88, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-(5,5-difluoropentyl)-12-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,4,6,6,10,16,19,22,25,31-decamethyl-3,9,30-tris(2-methylpropyl)-34-(piperidine-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 is sourced from PubChem (CID 176838756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).