(3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-28-cyclohexyl-9-(cyclohexylmethyl)-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21-propyl-25-(pyrrolidine-1-carbonyl)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

C71H113F5N12O12 — CID 176840353

About (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-28-cyclohexyl-9-(cyclohexylmethyl)-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21-propyl-25-(pyrrolidine-1-carbonyl)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,25S,28S,34S)-18-[(2S)-butan-2-yl]-28-cyclohexyl-9-(cyclohexylmethyl)-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21-propyl-25-(pyrrolidine-1-carbonyl)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 176840353) has the molecular formula C71H113F5N12O12 and a molecular weight of 1421.75 g/mol. Its IUPAC name is (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-28-cyclohexyl-9-(cyclohexylmethyl)-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21-propyl-25-(pyrrolidine-1-carbonyl)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,25S,28S,34S)-18-[(2S)-butan-2-yl]-28-cyclohexyl-9-(cyclohexylmethyl)-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21-propyl-25-(pyrrolidine-1-carbonyl)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: 176840353
• Molecular Formula: C71H113F5N12O12
• Molecular Weight: 1421.75 g/mol
• Exact Mass: 1420.85
• IUPAC Name: (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-28-cyclohexyl-9-(cyclohexylmethyl)-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21-propyl-25-(pyrrolidine-1-carbonyl)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: CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)[C@@H](CC2CCCCC2)C(=O)N(C)CC(=O)N[C@@H](CCC2CC(F)C(C(F)(F)F)C(F)C2)C(=O)N2CCC[C@H]2C(=O)NC2(CCCC2)C(=O)N(C)[C@@H](C2CCCCC2)C(=O)N(C)[C@H](C(=O)N2CCCC2)CC(=O)N1C
• InChI: InChI=1S/C71H113F5N12O12/c1-11-24-51-62(93)78-60(44(3)12-2)67(98)82(6)42-57(91)80(4)43-58(92)84(8)53(39-45-25-15-13-16-26-45)65(96)81(5)41-55(89)77-50(31-30-46-37-48(72)59(49(73)38-46)71(74,75)76)64(95)88-36-23-29-52(88)63(94)79-70(32-19-20-33-70)69(100)86(10)61(47-27-17-14-18-28-47)68(99)85(9)54(40-56(90)83(51)7)66(97)87-34-21-22-35-87/h44-54,59-61H,11-43H2,1-10H3,(H,77,89)(H,78,93)(H,79,94)/t44-,46?,48?,49?,50-,51-,52-,53-,54-,59?,60-,61-/m0/s1
• InChIKey: AROORTKNTRVISY-ATFJIHDYSA-N
• XLogP: 5.53
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1421.75
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-28-cyclohexyl-9-(cyclohexylmethyl)-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21-propyl-25-(pyrrolidine-1-carbonyl)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,25S,28S,34S)-18-[(2S)-butan-2-yl]-28-cyclohexyl-9-(cyclohexylmethyl)-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21-propyl-25-(pyrrolidine-1-carbonyl)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 176840353) is (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-28-cyclohexyl-9-(cyclohexylmethyl)-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21-propyl-25-(pyrrolidine-1-carbonyl)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,25S,28S,34S)-18-[(2S)-butan-2-yl]-28-cyclohexyl-9-(cyclohexylmethyl)-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21-propyl-25-(pyrrolidine-1-carbonyl)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,25S,28S,34S)-18-[(2S)-butan-2-yl]-28-cyclohexyl-9-(cyclohexylmethyl)-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21-propyl-25-(pyrrolidine-1-carbonyl)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 CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)[C@@H](CC2CCCCC2)C(=O)N(C)CC(=O)N[C@@H](CCC2CC(F)C(C(F)(F)F)C(F)C2)C(=O)N2CCC[C@H]2C(=O)NC2(CCCC2)C(=O)N(C)[C@@H](C2CCCCC2)C(=O)N(C)[C@H](C(=O)N2CCCC2)CC(=O)N1C.

What is the InChIKey of (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-28-cyclohexyl-9-(cyclohexylmethyl)-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21-propyl-25-(pyrrolidine-1-carbonyl)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 AROORTKNTRVISY-ATFJIHDYSA-N. The full InChI is InChI=1S/C71H113F5N12O12/c1-11-24-51-62(93)78-60(44(3)12-2)67(98)82(6)42-57(91)80(4)43-58(92)84(8)53(39-45-25-15-13-16-26-45)65(96)81(5)41-55(89)77-50(31-30-46-37-48(72)59(49(73)38-46)71(74,75)76)64(95)88-36-23-29-52(88)63(94)79-70(32-19-20-33-70)69(100)86(10)61(47-27-17-14-18-28-47)68(99)85(9)54(40-56(90)83(51)7)66(97)87-34-21-22-35-87/h44-54,59-61H,11-43H2,1-10H3,(H,77,89)(H,78,93)(H,79,94)/t44-,46?,48?,49?,50-,51-,52-,53-,54-,59?,60-,61-/m0/s1.

What are the key properties of (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-28-cyclohexyl-9-(cyclohexylmethyl)-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21-propyl-25-(pyrrolidine-1-carbonyl)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,25S,28S,34S)-18-[(2S)-butan-2-yl]-28-cyclohexyl-9-(cyclohexylmethyl)-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21-propyl-25-(pyrrolidine-1-carbonyl)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 1421.75 g/mol, XLogP of 5.53, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-28-cyclohexyl-9-(cyclohexylmethyl)-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21-propyl-25-(pyrrolidine-1-carbonyl)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 176840353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).