(3S,9S,12S,17S,20S,23S,27S,30S,36S,38R)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-38-ethoxy-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(morpholine-4-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

C75H113F5N12O14 — CID 171917703

About (3S,9S,12S,17S,20S,23S,27S,30S,36S,38R)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-38-ethoxy-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(morpholine-4-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,38R)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-38-ethoxy-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(morpholine-4-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 171917703) has the molecular formula C75H113F5N12O14 and a molecular weight of 1501.79 g/mol. Its IUPAC name is (3S,9S,12S,17S,20S,23S,27S,30S,36S,38R)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-38-ethoxy-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(morpholine-4-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,38R)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-38-ethoxy-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(morpholine-4-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: 171917703
• Molecular Formula: C75H113F5N12O14
• Molecular Weight: 1501.79 g/mol
• Exact Mass: 1500.84
• IUPAC Name: (3S,9S,12S,17S,20S,23S,27S,30S,36S,38R)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-38-ethoxy-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(morpholine-4-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: CCO[C@@H]1C[C@H]2C(=O)NC3(CCCC3)C(=O)N(C)[C@@H](C3CCCC3)C(=O)N(C)[C@H](C(=O)N3CCOCC3)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](C)C(=O)N3CC[C@H]3C(=O)N(C)[C@@H](CC3CCCCC3)C(=O)N(C)CC(=O)N[C@@H](CCc3cc(F)c(C(F)(F)F)c(F)c3)C(=O)N2C1
• InChI: InChI=1S/C75H113F5N12O14/c1-13-45(5)62-71(102)85(8)46(6)66(97)91-31-28-54(91)69(100)87(10)57(39-47-22-16-15-17-23-47)68(99)84(7)43-59(93)81-53(27-26-48-37-51(76)61(52(77)38-48)75(78,79)80)67(98)92-42-50(106-14-2)40-56(92)65(96)83-74(29-20-21-30-74)73(104)89(12)63(49-24-18-19-25-49)72(103)88(11)58(70(101)90-32-34-105-35-33-90)41-60(94)86(9)55(36-44(3)4)64(95)82-62/h37-38,44-47,49-50,53-58,62-63H,13-36,39-43H2,1-12H3,(H,81,93)(H,82,95)(H,83,96)/t45-,46-,50+,53-,54-,55-,56-,57-,58-,62-,63-/m0/s1
• InChIKey: UUUVORPATIBNPP-MLLOTVPTSA-N
• XLogP: 5.05
• TPSA: 288.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1501.79
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,17S,20S,23S,27S,30S,36S,38R)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-38-ethoxy-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(morpholine-4-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,38R)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-38-ethoxy-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(morpholine-4-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 171917703) is (3S,9S,12S,17S,20S,23S,27S,30S,36S,38R)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-38-ethoxy-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(morpholine-4-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,38R)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-38-ethoxy-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(morpholine-4-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,38R)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-38-ethoxy-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(morpholine-4-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 CCO[C@@H]1C[C@H]2C(=O)NC3(CCCC3)C(=O)N(C)[C@@H](C3CCCC3)C(=O)N(C)[C@H](C(=O)N3CCOCC3)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](C)C(=O)N3CC[C@H]3C(=O)N(C)[C@@H](CC3CCCCC3)C(=O)N(C)CC(=O)N[C@@H](CCc3cc(F)c(C(F)(F)F)c(F)c3)C(=O)N2C1.

What is the InChIKey of (3S,9S,12S,17S,20S,23S,27S,30S,36S,38R)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-38-ethoxy-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(morpholine-4-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 UUUVORPATIBNPP-MLLOTVPTSA-N. The full InChI is InChI=1S/C75H113F5N12O14/c1-13-45(5)62-71(102)85(8)46(6)66(97)91-31-28-54(91)69(100)87(10)57(39-47-22-16-15-17-23-47)68(99)84(7)43-59(93)81-53(27-26-48-37-51(76)61(52(77)38-48)75(78,79)80)67(98)92-42-50(106-14-2)40-56(92)65(96)83-74(29-20-21-30-74)73(104)89(12)63(49-24-18-19-25-49)72(103)88(11)58(70(101)90-32-34-105-35-33-90)41-60(94)86(9)55(36-44(3)4)64(95)82-62/h37-38,44-47,49-50,53-58,62-63H,13-36,39-43H2,1-12H3,(H,81,93)(H,82,95)(H,83,96)/t45-,46-,50+,53-,54-,55-,56-,57-,58-,62-,63-/m0/s1.

What are the key properties of (3S,9S,12S,17S,20S,23S,27S,30S,36S,38R)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-38-ethoxy-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(morpholine-4-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,38R)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-38-ethoxy-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(morpholine-4-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 1501.79 g/mol, XLogP of 5.05, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,17S,20S,23S,27S,30S,36S,38R)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-38-ethoxy-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(morpholine-4-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 171917703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).