(8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-17-(cyclohexylmethyl)-8-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-9,15,18,21,24,30,37-heptamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-36-propan-2-yl-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone

C74H119ClF5N13O13 — CID 176839608

About (8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-17-(cyclohexylmethyl)-8-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-9,15,18,21,24,30,37-heptamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-36-propan-2-yl-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone

(8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-17-(cyclohexylmethyl)-8-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-9,15,18,21,24,30,37-heptamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-36-propan-2-yl-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone (PubChem CID 176839608) has the molecular formula C74H119ClF5N13O13 and a molecular weight of 1529.29 g/mol. Its IUPAC name is (8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-17-(cyclohexylmethyl)-8-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-9,15,18,21,24,30,37-heptamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-36-propan-2-yl-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone.

Molecular Properties

• Compound Name: (8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-17-(cyclohexylmethyl)-8-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-9,15,18,21,24,30,37-heptamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-36-propan-2-yl-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone
• PubChem CID: 176839608
• Molecular Formula: C74H119ClF5N13O13
• Molecular Weight: 1529.29 g/mol
• Exact Mass: 1527.87
• IUPAC Name: (8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-17-(cyclohexylmethyl)-8-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-9,15,18,21,24,30,37-heptamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-36-propan-2-yl-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-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)NC(=O)[C@H](C(C)C)N(C)C(=O)C2(CCCC2)NC(=O)[C@H](CC(=O)N2CCC(F)(F)CC2)N(C)C(=O)[C@H](CCC2CCC(C(F)(F)F)C(Cl)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C74H119ClF5N13O13/c1-14-47(6)62-70(105)87(9)43-60(97)85(7)44-61(98)89(11)56(39-48-23-17-15-18-24-48)69(104)86(8)42-57(94)81-52(28-26-49-25-27-50(51(75)38-49)74(78,79)80)67(102)90(12)55(41-59(96)92-35-31-73(76,77)32-36-92)65(100)84-72(29-19-20-30-72)71(106)91(13)63(46(4)5)66(101)82-53(68(103)93-33-21-16-22-34-93)40-58(95)88(10)54(37-45(2)3)64(99)83-62/h45-56,62-63H,14-44H2,1-13H3,(H,81,94)(H,82,101)(H,83,99)(H,84,100)/t47-,49?,50?,51?,52-,53-,54-,55-,56-,62-,63-/m0/s1
• InChIKey: UHSCLILFOOQYGN-GDCWYABHSA-N
• XLogP: 5.70
• TPSA: 299.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1529.29
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-17-(cyclohexylmethyl)-8-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-9,15,18,21,24,30,37-heptamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-36-propan-2-yl-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone?

The IUPAC name of (8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-17-(cyclohexylmethyl)-8-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-9,15,18,21,24,30,37-heptamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-36-propan-2-yl-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone (CID 176839608) is (8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-17-(cyclohexylmethyl)-8-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-9,15,18,21,24,30,37-heptamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-36-propan-2-yl-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone.

What is the SMILES notation for (8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-17-(cyclohexylmethyl)-8-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-9,15,18,21,24,30,37-heptamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-36-propan-2-yl-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone?

The canonical SMILES for (8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-17-(cyclohexylmethyl)-8-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-9,15,18,21,24,30,37-heptamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-36-propan-2-yl-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-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)NC(=O)[C@H](C(C)C)N(C)C(=O)C2(CCCC2)NC(=O)[C@H](CC(=O)N2CCC(F)(F)CC2)N(C)C(=O)[C@H](CCC2CCC(C(F)(F)F)C(Cl)C2)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 (8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-17-(cyclohexylmethyl)-8-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-9,15,18,21,24,30,37-heptamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-36-propan-2-yl-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone?

The InChIKey is UHSCLILFOOQYGN-GDCWYABHSA-N. The full InChI is InChI=1S/C74H119ClF5N13O13/c1-14-47(6)62-70(105)87(9)43-60(97)85(7)44-61(98)89(11)56(39-48-23-17-15-18-24-48)69(104)86(8)42-57(94)81-52(28-26-49-25-27-50(51(75)38-49)74(78,79)80)67(102)90(12)55(41-59(96)92-35-31-73(76,77)32-36-92)65(100)84-72(29-19-20-30-72)71(106)91(13)63(46(4)5)66(101)82-53(68(103)93-33-21-16-22-34-93)40-58(95)88(10)54(37-45(2)3)64(99)83-62/h45-56,62-63H,14-44H2,1-13H3,(H,81,94)(H,82,101)(H,83,99)(H,84,100)/t47-,49?,50?,51?,52-,53-,54-,55-,56-,62-,63-/m0/s1.

What are the key properties of (8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-17-(cyclohexylmethyl)-8-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-9,15,18,21,24,30,37-heptamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-36-propan-2-yl-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone?

(8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-17-(cyclohexylmethyl)-8-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-9,15,18,21,24,30,37-heptamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-36-propan-2-yl-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone has a molecular weight of 1529.29 g/mol, XLogP of 5.70, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-17-(cyclohexylmethyl)-8-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-9,15,18,21,24,30,37-heptamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-36-propan-2-yl-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone is sourced from PubChem (CID 176839608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).