(1R,4S,10S,16S,19S,23S,26S,35S)-26-[(2S)-butan-2-yl]-4-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-35-(cyclohexylmethyl)-15,18,22,23,28,31,34-heptamethyl-19-(piperidine-1-carbonyl)-16-propan-2-ylspiro[3,6,12,15,18,22,25,28,31,34,37-undecazatricyclo[35.4.0.06,10]hentetracontane-13,1'-cyclopentane]-2,5,11,14,17,21,24,27,30,33,36-undecone

C70H112ClF3N12O12 — CID 176838956

About (1R,4S,10S,16S,19S,23S,26S,35S)-26-[(2S)-butan-2-yl]-4-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-35-(cyclohexylmethyl)-15,18,22,23,28,31,34-heptamethyl-19-(piperidine-1-carbonyl)-16-propan-2-ylspiro[3,6,12,15,18,22,25,28,31,34,37-undecazatricyclo[35.4.0.06,10]hentetracontane-13,1'-cyclopentane]-2,5,11,14,17,21,24,27,30,33,36-undecone

(1R,4S,10S,16S,19S,23S,26S,35S)-26-[(2S)-butan-2-yl]-4-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-35-(cyclohexylmethyl)-15,18,22,23,28,31,34-heptamethyl-19-(piperidine-1-carbonyl)-16-propan-2-ylspiro[3,6,12,15,18,22,25,28,31,34,37-undecazatricyclo[35.4.0.06,10]hentetracontane-13,1'-cyclopentane]-2,5,11,14,17,21,24,27,30,33,36-undecone (PubChem CID 176838956) has the molecular formula C70H112ClF3N12O12 and a molecular weight of 1406.18 g/mol. Its IUPAC name is (1R,4S,10S,16S,19S,23S,26S,35S)-26-[(2S)-butan-2-yl]-4-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-35-(cyclohexylmethyl)-15,18,22,23,28,31,34-heptamethyl-19-(piperidine-1-carbonyl)-16-propan-2-ylspiro[3,6,12,15,18,22,25,28,31,34,37-undecazatricyclo[35.4.0.06,10]hentetracontane-13,1'-cyclopentane]-2,5,11,14,17,21,24,27,30,33,36-undecone.

Molecular Properties

• Compound Name: (1R,4S,10S,16S,19S,23S,26S,35S)-26-[(2S)-butan-2-yl]-4-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-35-(cyclohexylmethyl)-15,18,22,23,28,31,34-heptamethyl-19-(piperidine-1-carbonyl)-16-propan-2-ylspiro[3,6,12,15,18,22,25,28,31,34,37-undecazatricyclo[35.4.0.06,10]hentetracontane-13,1'-cyclopentane]-2,5,11,14,17,21,24,27,30,33,36-undecone
• PubChem CID: 176838956
• Molecular Formula: C70H112ClF3N12O12
• Molecular Weight: 1406.18 g/mol
• Exact Mass: 1404.82
• IUPAC Name: (1R,4S,10S,16S,19S,23S,26S,35S)-26-[(2S)-butan-2-yl]-4-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-35-(cyclohexylmethyl)-15,18,22,23,28,31,34-heptamethyl-19-(piperidine-1-carbonyl)-16-propan-2-ylspiro[3,6,12,15,18,22,25,28,31,34,37-undecazatricyclo[35.4.0.06,10]hentetracontane-13,1'-cyclopentane]-2,5,11,14,17,21,24,27,30,33,36-undecone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC2CCC(C(F)(F)F)C(Cl)C2)NC(=O)[C@H]2CCCCN2C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C70H112ClF3N12O12/c1-12-44(4)58-66(96)79(7)41-56(88)78(6)42-57(89)81(9)53(39-46-24-15-13-16-25-46)65(95)86-36-22-17-26-51(86)61(91)75-50(31-29-47-28-30-48(49(71)38-47)70(72,73)74)63(93)85-37-23-27-52(85)62(92)77-69(32-18-19-33-69)68(98)83(11)59(43(2)3)67(97)82(10)54(64(94)84-34-20-14-21-35-84)40-55(87)80(8)45(5)60(90)76-58/h43-54,58-59H,12-42H2,1-11H3,(H,75,91)(H,76,90)(H,77,92)/t44-,45-,47?,48?,49?,50-,51+,52-,53-,54-,58-,59-/m0/s1
• InChIKey: BDQFMEDDFNFXAD-DADHDJCRSA-N
• XLogP: 5.46
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1406.18
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,4S,10S,16S,19S,23S,26S,35S)-26-[(2S)-butan-2-yl]-4-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-35-(cyclohexylmethyl)-15,18,22,23,28,31,34-heptamethyl-19-(piperidine-1-carbonyl)-16-propan-2-ylspiro[3,6,12,15,18,22,25,28,31,34,37-undecazatricyclo[35.4.0.06,10]hentetracontane-13,1'-cyclopentane]-2,5,11,14,17,21,24,27,30,33,36-undecone?

The IUPAC name of (1R,4S,10S,16S,19S,23S,26S,35S)-26-[(2S)-butan-2-yl]-4-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-35-(cyclohexylmethyl)-15,18,22,23,28,31,34-heptamethyl-19-(piperidine-1-carbonyl)-16-propan-2-ylspiro[3,6,12,15,18,22,25,28,31,34,37-undecazatricyclo[35.4.0.06,10]hentetracontane-13,1'-cyclopentane]-2,5,11,14,17,21,24,27,30,33,36-undecone (CID 176838956) is (1R,4S,10S,16S,19S,23S,26S,35S)-26-[(2S)-butan-2-yl]-4-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-35-(cyclohexylmethyl)-15,18,22,23,28,31,34-heptamethyl-19-(piperidine-1-carbonyl)-16-propan-2-ylspiro[3,6,12,15,18,22,25,28,31,34,37-undecazatricyclo[35.4.0.06,10]hentetracontane-13,1'-cyclopentane]-2,5,11,14,17,21,24,27,30,33,36-undecone.

What is the SMILES notation for (1R,4S,10S,16S,19S,23S,26S,35S)-26-[(2S)-butan-2-yl]-4-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-35-(cyclohexylmethyl)-15,18,22,23,28,31,34-heptamethyl-19-(piperidine-1-carbonyl)-16-propan-2-ylspiro[3,6,12,15,18,22,25,28,31,34,37-undecazatricyclo[35.4.0.06,10]hentetracontane-13,1'-cyclopentane]-2,5,11,14,17,21,24,27,30,33,36-undecone?

The canonical SMILES for (1R,4S,10S,16S,19S,23S,26S,35S)-26-[(2S)-butan-2-yl]-4-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-35-(cyclohexylmethyl)-15,18,22,23,28,31,34-heptamethyl-19-(piperidine-1-carbonyl)-16-propan-2-ylspiro[3,6,12,15,18,22,25,28,31,34,37-undecazatricyclo[35.4.0.06,10]hentetracontane-13,1'-cyclopentane]-2,5,11,14,17,21,24,27,30,33,36-undecone is CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC2CCC(C(F)(F)F)C(Cl)C2)NC(=O)[C@H]2CCCCN2C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O.

What is the InChIKey of (1R,4S,10S,16S,19S,23S,26S,35S)-26-[(2S)-butan-2-yl]-4-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-35-(cyclohexylmethyl)-15,18,22,23,28,31,34-heptamethyl-19-(piperidine-1-carbonyl)-16-propan-2-ylspiro[3,6,12,15,18,22,25,28,31,34,37-undecazatricyclo[35.4.0.06,10]hentetracontane-13,1'-cyclopentane]-2,5,11,14,17,21,24,27,30,33,36-undecone?

The InChIKey is BDQFMEDDFNFXAD-DADHDJCRSA-N. The full InChI is InChI=1S/C70H112ClF3N12O12/c1-12-44(4)58-66(96)79(7)41-56(88)78(6)42-57(89)81(9)53(39-46-24-15-13-16-25-46)65(95)86-36-22-17-26-51(86)61(91)75-50(31-29-47-28-30-48(49(71)38-47)70(72,73)74)63(93)85-37-23-27-52(85)62(92)77-69(32-18-19-33-69)68(98)83(11)59(43(2)3)67(97)82(10)54(64(94)84-34-20-14-21-35-84)40-55(87)80(8)45(5)60(90)76-58/h43-54,58-59H,12-42H2,1-11H3,(H,75,91)(H,76,90)(H,77,92)/t44-,45-,47?,48?,49?,50-,51+,52-,53-,54-,58-,59-/m0/s1.

What are the key properties of (1R,4S,10S,16S,19S,23S,26S,35S)-26-[(2S)-butan-2-yl]-4-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-35-(cyclohexylmethyl)-15,18,22,23,28,31,34-heptamethyl-19-(piperidine-1-carbonyl)-16-propan-2-ylspiro[3,6,12,15,18,22,25,28,31,34,37-undecazatricyclo[35.4.0.06,10]hentetracontane-13,1'-cyclopentane]-2,5,11,14,17,21,24,27,30,33,36-undecone?

(1R,4S,10S,16S,19S,23S,26S,35S)-26-[(2S)-butan-2-yl]-4-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-35-(cyclohexylmethyl)-15,18,22,23,28,31,34-heptamethyl-19-(piperidine-1-carbonyl)-16-propan-2-ylspiro[3,6,12,15,18,22,25,28,31,34,37-undecazatricyclo[35.4.0.06,10]hentetracontane-13,1'-cyclopentane]-2,5,11,14,17,21,24,27,30,33,36-undecone has a molecular weight of 1406.18 g/mol, XLogP of 5.46, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S,10S,16S,19S,23S,26S,35S)-26-[(2S)-butan-2-yl]-4-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-35-(cyclohexylmethyl)-15,18,22,23,28,31,34-heptamethyl-19-(piperidine-1-carbonyl)-16-propan-2-ylspiro[3,6,12,15,18,22,25,28,31,34,37-undecazatricyclo[35.4.0.06,10]hentetracontane-13,1'-cyclopentane]-2,5,11,14,17,21,24,27,30,33,36-undecone is sourced from PubChem (CID 176838956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).