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

C72H118ClF3N12O13 — CID 176839259

About (3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-36-ethoxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-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,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-36-ethoxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-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 176839259) has the molecular formula C72H118ClF3N12O13 and a molecular weight of 1452.25 g/mol. Its IUPAC name is (3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-36-ethoxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-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,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-36-ethoxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-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: 176839259
• Molecular Formula: C72H118ClF3N12O13
• Molecular Weight: 1452.25 g/mol
• Exact Mass: 1450.86
• IUPAC Name: (3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-36-ethoxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-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: CCO[C@@H]1C[C@H]2C(=O)NC3(CCCC3)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(=O)N3CCCC3)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](CCC3CCC(C(F)(F)F)C(Cl)C3)C(=O)N2C1
• InChI: InChI=1S/C72H118ClF3N12O13/c1-15-46(7)62-69(99)82(10)42-60(91)80(8)43-61(92)84(12)56(37-47-24-18-17-19-25-47)66(96)81(9)41-58(89)77-52(29-27-48-26-28-50(51(73)36-48)72(74,75)76)65(95)88-40-49(101-16-2)38-54(88)64(94)79-71(30-20-21-31-71)70(100)86(14)55(35-45(5)6)67(97)85(13)57(68(98)87-32-22-23-33-87)39-59(90)83(11)53(34-44(3)4)63(93)78-62/h44-57,62H,15-43H2,1-14H3,(H,77,89)(H,78,93)(H,79,94)/t46-,48?,49+,50?,51?,52-,53-,54-,55-,56-,57-,62-/m0/s1
• InChIKey: ZEZJCUKRJMPGFV-FCAHIZNVSA-N
• XLogP: 5.58
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1452.25
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
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 (3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-36-ethoxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-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,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-36-ethoxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-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 176839259) is (3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-36-ethoxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-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,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-36-ethoxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-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,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-36-ethoxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-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 CCO[C@@H]1C[C@H]2C(=O)NC3(CCCC3)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(=O)N3CCCC3)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](CCC3CCC(C(F)(F)F)C(Cl)C3)C(=O)N2C1.

What is the InChIKey of (3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-36-ethoxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-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 ZEZJCUKRJMPGFV-FCAHIZNVSA-N. The full InChI is InChI=1S/C72H118ClF3N12O13/c1-15-46(7)62-69(99)82(10)42-60(91)80(8)43-61(92)84(12)56(37-47-24-18-17-19-25-47)66(96)81(9)41-58(89)77-52(29-27-48-26-28-50(51(73)36-48)72(74,75)76)65(95)88-40-49(101-16-2)38-54(88)64(94)79-71(30-20-21-31-71)70(100)86(14)55(35-45(5)6)67(97)85(13)57(68(98)87-32-22-23-33-87)39-59(90)83(11)53(34-44(3)4)63(93)78-62/h44-57,62H,15-43H2,1-14H3,(H,77,89)(H,78,93)(H,79,94)/t46-,48?,49+,50?,51?,52-,53-,54-,55-,56-,57-,62-/m0/s1.

What are the key properties of (3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-36-ethoxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-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,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-36-ethoxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-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 1452.25 g/mol, XLogP of 5.58, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-36-ethoxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-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 176839259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).