(3S,9S,18S,21S,25R,28S,34S,36R)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-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

C69H112F5N11O12 — CID 176839264

About (3S,9S,18S,21S,25R,28S,34S,36R)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-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

(3S,9S,18S,21S,25R,28S,34S,36R)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-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 (PubChem CID 176839264) has the molecular formula C69H112F5N11O12 and a molecular weight of 1382.71 g/mol. Its IUPAC name is (3S,9S,18S,21S,25R,28S,34S,36R)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-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.

Molecular Properties

• Compound Name: (3S,9S,18S,21S,25R,28S,34S,36R)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-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
• PubChem CID: 176839264
• Molecular Formula: C69H112F5N11O12
• Molecular Weight: 1382.71 g/mol
• Exact Mass: 1381.84
• IUPAC Name: (3S,9S,18S,21S,25R,28S,34S,36R)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-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
• SMILES: CCO[C@@H]1C[C@H]2C(=O)NC3(CCCC3)C(=O)N(C)[C@@H](C3CCCC3)C(=O)N(C)[C@H](C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)[C@@H](CC3CCCCC3)C(=O)N(C)CC(=O)N[C@@H](CCC3CC(F)C(C(F)(F)F)C(F)C3)C(=O)N2C1
• InChI: InChI=1S/C69H112F5N11O12/c1-14-42(5)59-65(94)80(9)39-56(88)78(7)40-57(89)83(12)53(35-44-23-17-16-18-24-44)64(93)79(8)38-54(86)75-50(28-27-45-33-48(70)58(49(71)34-45)69(72,73)74)63(92)85-37-47(97-15-2)36-52(85)62(91)77-68(29-21-22-30-68)67(96)84(13)60(46-25-19-20-26-46)66(95)81(10)43(6)32-55(87)82(11)51(31-41(3)4)61(90)76-59/h41-53,58-60H,14-40H2,1-13H3,(H,75,86)(H,76,90)(H,77,91)/t42-,43+,45?,47+,48?,49?,50-,51-,52-,53-,58?,59-,60-/m0/s1
• InChIKey: VKQOPLDYQMCABW-UFFITUHYSA-N
• XLogP: 5.80
• TPSA: 259.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1382.71
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,9S,18S,21S,25R,28S,34S,36R)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-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?

The IUPAC name of (3S,9S,18S,21S,25R,28S,34S,36R)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-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 176839264) is (3S,9S,18S,21S,25R,28S,34S,36R)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-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.

What is the SMILES notation for (3S,9S,18S,21S,25R,28S,34S,36R)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-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?

The canonical SMILES for (3S,9S,18S,21S,25R,28S,34S,36R)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-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 is CCO[C@@H]1C[C@H]2C(=O)NC3(CCCC3)C(=O)N(C)[C@@H](C3CCCC3)C(=O)N(C)[C@H](C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)[C@@H](CC3CCCCC3)C(=O)N(C)CC(=O)N[C@@H](CCC3CC(F)C(C(F)(F)F)C(F)C3)C(=O)N2C1.

What is the InChIKey of (3S,9S,18S,21S,25R,28S,34S,36R)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-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?

The InChIKey is VKQOPLDYQMCABW-UFFITUHYSA-N. The full InChI is InChI=1S/C69H112F5N11O12/c1-14-42(5)59-65(94)80(9)39-56(88)78(7)40-57(89)83(12)53(35-44-23-17-16-18-24-44)64(93)79(8)38-54(86)75-50(28-27-45-33-48(70)58(49(71)34-45)69(72,73)74)63(92)85-37-47(97-15-2)36-52(85)62(91)77-68(29-21-22-30-68)67(96)84(13)60(46-25-19-20-26-46)66(95)81(10)43(6)32-55(87)82(11)51(31-41(3)4)61(90)76-59/h41-53,58-60H,14-40H2,1-13H3,(H,75,86)(H,76,90)(H,77,91)/t42-,43+,45?,47+,48?,49?,50-,51-,52-,53-,58?,59-,60-/m0/s1.

What are the key properties of (3S,9S,18S,21S,25R,28S,34S,36R)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-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?

(3S,9S,18S,21S,25R,28S,34S,36R)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-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 has a molecular weight of 1382.71 g/mol, XLogP of 5.80, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,18S,21S,25R,28S,34S,36R)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-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 is sourced from PubChem (CID 176839264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).