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

C79H130F4N12O13 — CID 176838774

About (3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-36-[(2-methylcyclohexyl)methoxy]-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]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-36-[(2-methylcyclohexyl)methoxy]-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 176838774) has the molecular formula C79H130F4N12O13 and a molecular weight of 1531.97 g/mol. Its IUPAC name is (3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-36-[(2-methylcyclohexyl)methoxy]-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]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-36-[(2-methylcyclohexyl)methoxy]-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: 176838774
• Molecular Formula: C79H130F4N12O13
• Molecular Weight: 1531.97 g/mol
• Exact Mass: 1530.98
• IUPAC Name: (3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-36-[(2-methylcyclohexyl)methoxy]-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](OCC3CCCCC3C)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/C79H130F4N12O13/c1-15-51(6)69-76(106)89(10)46-67(98)87(8)47-68(99)91(12)63(41-53-27-18-16-19-28-53)73(103)88(9)45-65(96)84-59(33-31-54-30-32-57(58(80)40-54)79(81,82)83)72(102)95-44-56(108-48-55-29-21-20-26-52(55)7)42-61(95)71(101)86-78(34-22-23-35-78)77(107)93(14)62(39-50(4)5)74(104)92(13)64(75(105)94-36-24-17-25-37-94)43-66(97)90(11)60(38-49(2)3)70(100)85-69/h49-64,69H,15-48H2,1-14H3,(H,84,96)(H,85,100)(H,86,101)/t51-,52?,54?,55?,56+,57?,58?,59-,60-,61-,62-,63-,64-,69-/m0/s1
• InChIKey: DBWQVCAOFCVNSS-OSVNAEJKSA-N
• XLogP: 7.50
• 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	1531.97
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-36-[(2-methylcyclohexyl)methoxy]-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]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-36-[(2-methylcyclohexyl)methoxy]-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 176838774) is (3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-36-[(2-methylcyclohexyl)methoxy]-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]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-36-[(2-methylcyclohexyl)methoxy]-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]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-36-[(2-methylcyclohexyl)methoxy]-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](OCC3CCCCC3C)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]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-36-[(2-methylcyclohexyl)methoxy]-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 DBWQVCAOFCVNSS-OSVNAEJKSA-N. The full InChI is InChI=1S/C79H130F4N12O13/c1-15-51(6)69-76(106)89(10)46-67(98)87(8)47-68(99)91(12)63(41-53-27-18-16-19-28-53)73(103)88(9)45-65(96)84-59(33-31-54-30-32-57(58(80)40-54)79(81,82)83)72(102)95-44-56(108-48-55-29-21-20-26-52(55)7)42-61(95)71(101)86-78(34-22-23-35-78)77(107)93(14)62(39-50(4)5)74(104)92(13)64(75(105)94-36-24-17-25-37-94)43-66(97)90(11)60(38-49(2)3)70(100)85-69/h49-64,69H,15-48H2,1-14H3,(H,84,96)(H,85,100)(H,86,101)/t51-,52?,54?,55?,56+,57?,58?,59-,60-,61-,62-,63-,64-,69-/m0/s1.

What are the key properties of (3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-36-[(2-methylcyclohexyl)methoxy]-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]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-36-[(2-methylcyclohexyl)methoxy]-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 1531.97 g/mol, XLogP of 7.50, 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]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-36-[(2-methylcyclohexyl)methoxy]-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 176838774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).