5-[2-[(3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-27-(piperidine-1-carbonyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-3-yl]ethyl]-2-(trifluoromethyl)cyclohexane-1-carbonitrile

C75H118F3N13O12 — CID 176839499

About 5-[2-[(3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-27-(piperidine-1-carbonyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-3-yl]ethyl]-2-(trifluoromethyl)cyclohexane-1-carbonitrile

5-[2-[(3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-27-(piperidine-1-carbonyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-3-yl]ethyl]-2-(trifluoromethyl)cyclohexane-1-carbonitrile (PubChem CID 176839499) has the molecular formula C75H118F3N13O12 and a molecular weight of 1450.84 g/mol. Its IUPAC name is 5-[2-[(3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-27-(piperidine-1-carbonyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-3-yl]ethyl]-2-(trifluoromethyl)cyclohexane-1-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-[(3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-27-(piperidine-1-carbonyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-3-yl]ethyl]-2-(trifluoromethyl)cyclohexane-1-carbonitrile
• PubChem CID: 176839499
• Molecular Formula: C75H118F3N13O12
• Molecular Weight: 1450.84 g/mol
• Exact Mass: 1449.90
• IUPAC Name: 5-[2-[(3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-27-(piperidine-1-carbonyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-3-yl]ethyl]-2-(trifluoromethyl)cyclohexane-1-carbonitrile
• 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](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC2CCC(C(F)(F)F)C(C#N)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O
• InChI: InChI=1S/C75H118F3N13O12/c1-12-47(4)62-71(101)84(7)48(5)66(96)91-39-33-56(91)69(99)86(9)58(42-49-24-15-13-16-25-49)68(98)83(6)45-60(92)80-54(32-30-50-29-31-53(75(76,77)78)52(41-50)44-79)67(97)90-38-23-28-55(90)65(95)82-74(34-19-20-35-74)73(103)88(11)63(51-26-17-18-27-51)72(102)87(10)59(70(100)89-36-21-14-22-37-89)43-61(93)85(8)57(40-46(2)3)64(94)81-62/h46-59,62-63H,12-43,45H2,1-11H3,(H,80,92)(H,81,94)(H,82,95)/t47-,48-,50?,52?,53?,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1
• InChIKey: MSLGMGZUWKSOEG-IMPZFNQGSA-N
• XLogP: 6.16
• TPSA: 293.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1450.84
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-27-(piperidine-1-carbonyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-3-yl]ethyl]-2-(trifluoromethyl)cyclohexane-1-carbonitrile?

The IUPAC name of 5-[2-[(3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-27-(piperidine-1-carbonyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-3-yl]ethyl]-2-(trifluoromethyl)cyclohexane-1-carbonitrile (CID 176839499) is 5-[2-[(3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-27-(piperidine-1-carbonyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-3-yl]ethyl]-2-(trifluoromethyl)cyclohexane-1-carbonitrile.

What is the SMILES notation for 5-[2-[(3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-27-(piperidine-1-carbonyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-3-yl]ethyl]-2-(trifluoromethyl)cyclohexane-1-carbonitrile?

The canonical SMILES for 5-[2-[(3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-27-(piperidine-1-carbonyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-3-yl]ethyl]-2-(trifluoromethyl)cyclohexane-1-carbonitrile 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](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC2CCC(C(F)(F)F)C(C#N)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O.

What is the InChIKey of 5-[2-[(3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-27-(piperidine-1-carbonyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-3-yl]ethyl]-2-(trifluoromethyl)cyclohexane-1-carbonitrile?

The InChIKey is MSLGMGZUWKSOEG-IMPZFNQGSA-N. The full InChI is InChI=1S/C75H118F3N13O12/c1-12-47(4)62-71(101)84(7)48(5)66(96)91-39-33-56(91)69(99)86(9)58(42-49-24-15-13-16-25-49)68(98)83(6)45-60(92)80-54(32-30-50-29-31-53(75(76,77)78)52(41-50)44-79)67(97)90-38-23-28-55(90)65(95)82-74(34-19-20-35-74)73(103)88(11)63(51-26-17-18-27-51)72(102)87(10)59(70(100)89-36-21-14-22-37-89)43-61(93)85(8)57(40-46(2)3)64(94)81-62/h46-59,62-63H,12-43,45H2,1-11H3,(H,80,92)(H,81,94)(H,82,95)/t47-,48-,50?,52?,53?,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1.

What are the key properties of 5-[2-[(3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-27-(piperidine-1-carbonyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-3-yl]ethyl]-2-(trifluoromethyl)cyclohexane-1-carbonitrile?

5-[2-[(3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-27-(piperidine-1-carbonyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-3-yl]ethyl]-2-(trifluoromethyl)cyclohexane-1-carbonitrile has a molecular weight of 1450.84 g/mol, XLogP of 6.16, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-27-(piperidine-1-carbonyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-3-yl]ethyl]-2-(trifluoromethyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 176839499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).