(3S,9S,12S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]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

C65H105F4N11O11 — CID 176839239

About (3S,9S,12S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]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-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]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 176839239) has the molecular formula C65H105F4N11O11 and a molecular weight of 1292.61 g/mol. Its IUPAC name is (3S,9S,12S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]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-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]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: 176839239
• Molecular Formula: C65H105F4N11O11
• Molecular Weight: 1292.61 g/mol
• Exact Mass: 1291.79
• IUPAC Name: (3S,9S,12S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]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(F)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)CN(C)C1=O
• InChI: InChI=1S/C65H105F4N11O11/c1-13-40(6)54-62(90)75(9)37-53(83)79-31-27-48(79)61(89)77(11)50(35-42-20-15-14-16-21-42)60(88)74(8)36-51(81)71-46(26-24-43-23-25-44(45(66)34-43)65(67,68)69)59(87)80-30-19-22-47(80)57(85)73-64(28-17-18-29-64)63(91)78(12)55(39(4)5)58(86)70-41(7)33-52(82)76(10)49(32-38(2)3)56(84)72-54/h38-50,54-55H,13-37H2,1-12H3,(H,70,86)(H,71,81)(H,72,84)(H,73,85)/t40-,41+,43?,44?,45?,46-,47-,48-,49-,50-,54-,55-/m0/s1
• InChIKey: SGGJBRCDTFHUEJ-LWCQTSQBSA-N
• XLogP: 5.10
• TPSA: 258.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1292.61
LogP ≤ 5	5.10
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-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]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-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]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 176839239) is (3S,9S,12S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]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-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]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-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]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(F)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)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-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]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 SGGJBRCDTFHUEJ-LWCQTSQBSA-N. The full InChI is InChI=1S/C65H105F4N11O11/c1-13-40(6)54-62(90)75(9)37-53(83)79-31-27-48(79)61(89)77(11)50(35-42-20-15-14-16-21-42)60(88)74(8)36-51(81)71-46(26-24-43-23-25-44(45(66)34-43)65(67,68)69)59(87)80-30-19-22-47(80)57(85)73-64(28-17-18-29-64)63(91)78(12)55(39(4)5)58(86)70-41(7)33-52(82)76(10)49(32-38(2)3)56(84)72-54/h38-50,54-55H,13-37H2,1-12H3,(H,70,86)(H,71,81)(H,72,84)(H,73,85)/t40-,41+,43?,44?,45?,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-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]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-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]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 1292.61 g/mol, XLogP of 5.10, 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-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]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 176839239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).