(3S,9S,12S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,18,24,27,31-hexamethyl-23-(2-methylpropyl)-30-propan-2-ylspiro[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

C65H92Cl2F3N11O11 — CID 171916981

About (3S,9S,12S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,18,24,27,31-hexamethyl-23-(2-methylpropyl)-30-propan-2-ylspiro[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,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,18,24,27,31-hexamethyl-23-(2-methylpropyl)-30-propan-2-ylspiro[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 171916981) has the molecular formula C65H92Cl2F3N11O11 and a molecular weight of 1331.42 g/mol. Its IUPAC name is (3S,9S,12S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,18,24,27,31-hexamethyl-23-(2-methylpropyl)-30-propan-2-ylspiro[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,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,18,24,27,31-hexamethyl-23-(2-methylpropyl)-30-propan-2-ylspiro[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: 171916981
• Molecular Formula: C65H92Cl2F3N11O11
• Molecular Weight: 1331.42 g/mol
• Exact Mass: 1329.63
• IUPAC Name: (3S,9S,12S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,18,24,27,31-hexamethyl-23-(2-methylpropyl)-30-propan-2-ylspiro[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)NC(=O)[C@H](C(C)C)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(Cl)cc2)N(C)C(=O)[C@@H]2CCN2C(=O)CN(C)C1=O
• InChI: InChI=1S/C65H92Cl2F3N11O11/c1-13-39(6)54-62(91)76(9)36-53(84)80-30-26-48(80)61(90)78(11)50(34-42-18-22-43(66)23-19-42)60(89)75(8)35-51(82)72-46(25-21-41-20-24-44(45(67)33-41)65(68,69)70)59(88)81-29-16-17-47(81)57(86)74-64(27-14-15-28-64)63(92)79(12)55(38(4)5)58(87)71-40(7)32-52(83)77(10)49(31-37(2)3)56(85)73-54/h18-20,22-24,33,37-40,46-50,54-55H,13-17,21,25-32,34-36H2,1-12H3,(H,71,87)(H,72,82)(H,73,85)(H,74,86)/t39-,40+,46-,47-,48-,49-,50-,54-,55-/m0/s1
• InChIKey: SAOOTIWIHDOVNT-VWXAGQJASA-N
• XLogP: 5.23
• TPSA: 258.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1331.42
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,18,24,27,31-hexamethyl-23-(2-methylpropyl)-30-propan-2-ylspiro[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,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,18,24,27,31-hexamethyl-23-(2-methylpropyl)-30-propan-2-ylspiro[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 171916981) is (3S,9S,12S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,18,24,27,31-hexamethyl-23-(2-methylpropyl)-30-propan-2-ylspiro[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,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,18,24,27,31-hexamethyl-23-(2-methylpropyl)-30-propan-2-ylspiro[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,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,18,24,27,31-hexamethyl-23-(2-methylpropyl)-30-propan-2-ylspiro[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)NC(=O)[C@H](C(C)C)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(Cl)cc2)N(C)C(=O)[C@@H]2CCN2C(=O)CN(C)C1=O.

What is the InChIKey of (3S,9S,12S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,18,24,27,31-hexamethyl-23-(2-methylpropyl)-30-propan-2-ylspiro[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 SAOOTIWIHDOVNT-VWXAGQJASA-N. The full InChI is InChI=1S/C65H92Cl2F3N11O11/c1-13-39(6)54-62(91)76(9)36-53(84)80-30-26-48(80)61(90)78(11)50(34-42-18-22-43(66)23-19-42)60(89)75(8)35-51(82)72-46(25-21-41-20-24-44(45(67)33-41)65(68,69)70)59(88)81-29-16-17-47(81)57(86)74-64(27-14-15-28-64)63(92)79(12)55(38(4)5)58(87)71-40(7)32-52(83)77(10)49(31-37(2)3)56(85)73-54/h18-20,22-24,33,37-40,46-50,54-55H,13-17,21,25-32,34-36H2,1-12H3,(H,71,87)(H,72,82)(H,73,85)(H,74,86)/t39-,40+,46-,47-,48-,49-,50-,54-,55-/m0/s1.

What are the key properties of (3S,9S,12S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,18,24,27,31-hexamethyl-23-(2-methylpropyl)-30-propan-2-ylspiro[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,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,18,24,27,31-hexamethyl-23-(2-methylpropyl)-30-propan-2-ylspiro[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 1331.42 g/mol, XLogP of 5.23, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,18,24,27,31-hexamethyl-23-(2-methylpropyl)-30-propan-2-ylspiro[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 171916981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).