(3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-9-[(4-methylcyclohexyl)methyl]-23-(2-methylpropyl)-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]-2,5,8,11,16,19,22,25,29,32,35-undecone

C75H120F4N12O12 — CID 176840382

About (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-9-[(4-methylcyclohexyl)methyl]-23-(2-methylpropyl)-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]-2,5,8,11,16,19,22,25,29,32,35-undecone

(3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-9-[(4-methylcyclohexyl)methyl]-23-(2-methylpropyl)-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]-2,5,8,11,16,19,22,25,29,32,35-undecone (PubChem CID 176840382) has the molecular formula C75H120F4N12O12 and a molecular weight of 1457.85 g/mol. Its IUPAC name is (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-9-[(4-methylcyclohexyl)methyl]-23-(2-methylpropyl)-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]-2,5,8,11,16,19,22,25,29,32,35-undecone.

Molecular Properties

• Compound Name: (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-9-[(4-methylcyclohexyl)methyl]-23-(2-methylpropyl)-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]-2,5,8,11,16,19,22,25,29,32,35-undecone
• PubChem CID: 176840382
• Molecular Formula: C75H120F4N12O12
• Molecular Weight: 1457.85 g/mol
• Exact Mass: 1456.91
• IUPAC Name: (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-9-[(4-methylcyclohexyl)methyl]-23-(2-methylpropyl)-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]-2,5,8,11,16,19,22,25,29,32,35-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](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC2CCC(C(F)(F)F)C(F)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(C)CC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O
• InChI: InChI=1S/C75H120F4N12O12/c1-13-47(5)62-71(101)84(8)48(6)66(96)91-39-33-56(91)69(99)86(10)58(42-50-27-25-46(4)26-28-50)68(98)83(7)44-60(92)80-54(32-30-49-29-31-52(53(76)41-49)75(77,78)79)67(97)90-38-21-24-55(90)65(95)82-74(34-17-18-35-74)73(103)88(12)63(51-22-15-16-23-51)72(102)87(11)59(70(100)89-36-19-14-20-37-89)43-61(93)85(9)57(40-45(2)3)64(94)81-62/h45-59,62-63H,13-44H2,1-12H3,(H,80,92)(H,81,94)(H,82,95)/t46?,47-,48-,49?,50?,52?,53?,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1
• InChIKey: DUICHYCRYPMCAV-BSCVWFQOSA-N
• XLogP: 6.60
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1457.85
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-9-[(4-methylcyclohexyl)methyl]-23-(2-methylpropyl)-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]-2,5,8,11,16,19,22,25,29,32,35-undecone?

The IUPAC name of (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-9-[(4-methylcyclohexyl)methyl]-23-(2-methylpropyl)-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]-2,5,8,11,16,19,22,25,29,32,35-undecone (CID 176840382) is (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-9-[(4-methylcyclohexyl)methyl]-23-(2-methylpropyl)-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]-2,5,8,11,16,19,22,25,29,32,35-undecone.

What is the SMILES notation for (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-9-[(4-methylcyclohexyl)methyl]-23-(2-methylpropyl)-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]-2,5,8,11,16,19,22,25,29,32,35-undecone?

The canonical SMILES for (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-9-[(4-methylcyclohexyl)methyl]-23-(2-methylpropyl)-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]-2,5,8,11,16,19,22,25,29,32,35-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](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC2CCC(C(F)(F)F)C(F)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(C)CC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O.

What is the InChIKey of (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-9-[(4-methylcyclohexyl)methyl]-23-(2-methylpropyl)-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]-2,5,8,11,16,19,22,25,29,32,35-undecone?

The InChIKey is DUICHYCRYPMCAV-BSCVWFQOSA-N. The full InChI is InChI=1S/C75H120F4N12O12/c1-13-47(5)62-71(101)84(8)48(6)66(96)91-39-33-56(91)69(99)86(10)58(42-50-27-25-46(4)26-28-50)68(98)83(7)44-60(92)80-54(32-30-49-29-31-52(53(76)41-49)75(77,78)79)67(97)90-38-21-24-55(90)65(95)82-74(34-17-18-35-74)73(103)88(12)63(51-22-15-16-23-51)72(102)87(11)59(70(100)89-36-19-14-20-37-89)43-61(93)85(9)57(40-45(2)3)64(94)81-62/h45-59,62-63H,13-44H2,1-12H3,(H,80,92)(H,81,94)(H,82,95)/t46?,47-,48-,49?,50?,52?,53?,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1.

What are the key properties of (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-9-[(4-methylcyclohexyl)methyl]-23-(2-methylpropyl)-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]-2,5,8,11,16,19,22,25,29,32,35-undecone?

(3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-9-[(4-methylcyclohexyl)methyl]-23-(2-methylpropyl)-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]-2,5,8,11,16,19,22,25,29,32,35-undecone has a molecular weight of 1457.85 g/mol, XLogP of 6.60, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-9-[(4-methylcyclohexyl)methyl]-23-(2-methylpropyl)-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]-2,5,8,11,16,19,22,25,29,32,35-undecone is sourced from PubChem (CID 176840382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).