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

C78H127ClF4N12O13 — CID 176838967

About (3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-36-[(3-chlorocyclohexyl)methoxy]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-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]-36-[(3-chlorocyclohexyl)methoxy]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-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 176838967) has the molecular formula C78H127ClF4N12O13 and a molecular weight of 1552.39 g/mol. Its IUPAC name is (3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-36-[(3-chlorocyclohexyl)methoxy]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-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]-36-[(3-chlorocyclohexyl)methoxy]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-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: 176838967
• Molecular Formula: C78H127ClF4N12O13
• Molecular Weight: 1552.39 g/mol
• Exact Mass: 1550.93
• IUPAC Name: (3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-36-[(3-chlorocyclohexyl)methoxy]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-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: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2C[C@@H](OCC3CCCC(Cl)C3)CN2C(=O)[C@H](CCC2CCC(C(F)(F)F)C(F)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/C78H127ClF4N12O13/c1-14-50(6)68-75(106)89(9)45-66(98)87(7)46-67(99)91(11)62(40-51-24-17-15-18-25-51)72(103)88(8)44-64(96)84-58(31-29-52-28-30-56(57(80)39-52)78(81,82)83)71(102)95-43-55(108-47-53-26-23-27-54(79)38-53)41-60(95)70(101)86-77(32-19-20-33-77)76(107)93(13)61(37-49(4)5)73(104)92(12)63(74(105)94-34-21-16-22-35-94)42-65(97)90(10)59(36-48(2)3)69(100)85-68/h48-63,68H,14-47H2,1-13H3,(H,84,96)(H,85,100)(H,86,101)/t50-,52?,53?,54?,55+,56?,57?,58-,59-,60-,61-,62-,63-,68-/m0/s1
• InChIKey: VDCHSVHWECNBOU-UWGNDUGCSA-N
• XLogP: 7.47
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1552.39
LogP ≤ 5	7.47
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]-36-[(3-chlorocyclohexyl)methoxy]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-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]-36-[(3-chlorocyclohexyl)methoxy]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-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 176838967) is (3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-36-[(3-chlorocyclohexyl)methoxy]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-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]-36-[(3-chlorocyclohexyl)methoxy]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-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]-36-[(3-chlorocyclohexyl)methoxy]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-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 CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2C[C@@H](OCC3CCCC(Cl)C3)CN2C(=O)[C@H](CCC2CCC(C(F)(F)F)C(F)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 (3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-36-[(3-chlorocyclohexyl)methoxy]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-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 VDCHSVHWECNBOU-UWGNDUGCSA-N. The full InChI is InChI=1S/C78H127ClF4N12O13/c1-14-50(6)68-75(106)89(9)45-66(98)87(7)46-67(99)91(11)62(40-51-24-17-15-18-25-51)72(103)88(8)44-64(96)84-58(31-29-52-28-30-56(57(80)39-52)78(81,82)83)71(102)95-43-55(108-47-53-26-23-27-54(79)38-53)41-60(95)70(101)86-77(32-19-20-33-77)76(107)93(13)61(37-49(4)5)73(104)92(12)63(74(105)94-34-21-16-22-35-94)42-65(97)90(10)59(36-48(2)3)69(100)85-68/h48-63,68H,14-47H2,1-13H3,(H,84,96)(H,85,100)(H,86,101)/t50-,52?,53?,54?,55+,56?,57?,58-,59-,60-,61-,62-,63-,68-/m0/s1.

What are the key properties of (3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-36-[(3-chlorocyclohexyl)methoxy]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-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]-36-[(3-chlorocyclohexyl)methoxy]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-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 1552.39 g/mol, XLogP of 7.47, 15 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]-36-[(3-chlorocyclohexyl)methoxy]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-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 176838967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).