(3S,6R,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-6,7,10,13,16,21,22,25,29-nonamethyl-9-(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

C61H99ClF3N11O11 — CID 176838878

About (3S,6R,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-6,7,10,13,16,21,22,25,29-nonamethyl-9-(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,6R,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-6,7,10,13,16,21,22,25,29-nonamethyl-9-(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 176838878) has the molecular formula C61H99ClF3N11O11 and a molecular weight of 1254.98 g/mol. Its IUPAC name is (3S,6R,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-6,7,10,13,16,21,22,25,29-nonamethyl-9-(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,6R,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-6,7,10,13,16,21,22,25,29-nonamethyl-9-(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: 176838878
• Molecular Formula: C61H99ClF3N11O11
• Molecular Weight: 1254.98 g/mol
• Exact Mass: 1253.72
• IUPAC Name: (3S,6R,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-6,7,10,13,16,21,22,25,29-nonamethyl-9-(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: CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C)NC(=O)[C@H](C2CCCC2)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](C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C61H99ClF3N11O11/c1-14-36(4)50-58(86)71(9)33-48(78)70(8)34-49(79)74(12)46(30-35(2)3)57(85)73(11)39(7)52(80)67-44(26-24-40-23-25-42(43(62)32-40)61(63,64)65)56(84)76-29-19-22-45(76)54(82)69-60(27-17-18-28-60)59(87)75(13)51(41-20-15-16-21-41)55(83)66-37(5)31-47(77)72(10)38(6)53(81)68-50/h35-46,50-51H,14-34H2,1-13H3,(H,66,83)(H,67,80)(H,68,81)(H,69,82)/t36-,37+,38-,39+,40?,42?,43?,44-,45-,46-,50-,51-/m0/s1
• InChIKey: NEVLWOPVQMVFPQ-SWJRHKNWSA-N
• XLogP: 4.20
• TPSA: 258.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1254.98
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-6,7,10,13,16,21,22,25,29-nonamethyl-9-(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,6R,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-6,7,10,13,16,21,22,25,29-nonamethyl-9-(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 176838878) is (3S,6R,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-6,7,10,13,16,21,22,25,29-nonamethyl-9-(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,6R,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-6,7,10,13,16,21,22,25,29-nonamethyl-9-(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,6R,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-6,7,10,13,16,21,22,25,29-nonamethyl-9-(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 CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C)NC(=O)[C@H](C2CCCC2)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](C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)CN(C)C1=O.

What is the InChIKey of (3S,6R,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-6,7,10,13,16,21,22,25,29-nonamethyl-9-(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 NEVLWOPVQMVFPQ-SWJRHKNWSA-N. The full InChI is InChI=1S/C61H99ClF3N11O11/c1-14-36(4)50-58(86)71(9)33-48(78)70(8)34-49(79)74(12)46(30-35(2)3)57(85)73(11)39(7)52(80)67-44(26-24-40-23-25-42(43(62)32-40)61(63,64)65)56(84)76-29-19-22-45(76)54(82)69-60(27-17-18-28-60)59(87)75(13)51(41-20-15-16-21-41)55(83)66-37(5)31-47(77)72(10)38(6)53(81)68-50/h35-46,50-51H,14-34H2,1-13H3,(H,66,83)(H,67,80)(H,68,81)(H,69,82)/t36-,37+,38-,39+,40?,42?,43?,44-,45-,46-,50-,51-/m0/s1.

What are the key properties of (3S,6R,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-6,7,10,13,16,21,22,25,29-nonamethyl-9-(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,6R,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-6,7,10,13,16,21,22,25,29-nonamethyl-9-(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 1254.98 g/mol, XLogP of 4.20, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-6,7,10,13,16,21,22,25,29-nonamethyl-9-(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 176838878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).