(3S,6R,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-6,7,10,17,18,23,24,27,31-nonamethylspiro[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

C66H92Cl2F3N11O11 — CID 165056928

About (3S,6R,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-6,7,10,17,18,23,24,27,31-nonamethylspiro[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,6R,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-6,7,10,17,18,23,24,27,31-nonamethylspiro[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 165056928) has the molecular formula C66H92Cl2F3N11O11 and a molecular weight of 1343.43 g/mol. Its IUPAC name is (3S,6R,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-6,7,10,17,18,23,24,27,31-nonamethylspiro[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,6R,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-6,7,10,17,18,23,24,27,31-nonamethylspiro[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: 165056928
• Molecular Formula: C66H92Cl2F3N11O11
• Molecular Weight: 1343.43 g/mol
• Exact Mass: 1341.63
• IUPAC Name: (3S,6R,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-6,7,10,17,18,23,24,27,31-nonamethylspiro[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](C)N(C)C(=O)C[C@@H](C)NC(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)[C@@H](C)N(C)C(=O)[C@H](Cc2ccc(Cl)cc2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O
• InChI: InChI=1S/C66H92Cl2F3N11O11/c1-12-37(2)53-63(92)78(9)41(6)59(88)82-33-29-50(82)61(90)79(10)51(36-43-21-25-45(67)26-22-43)62(91)77(8)40(5)55(84)73-48(28-24-42-23-27-46(47(68)35-42)66(69,70)71)60(89)81-32-17-20-49(81)57(86)75-65(30-15-16-31-65)64(93)80(11)54(44-18-13-14-19-44)58(87)72-38(3)34-52(83)76(7)39(4)56(85)74-53/h21-23,25-27,35,37-41,44,48-51,53-54H,12-20,24,28-34,36H2,1-11H3,(H,72,87)(H,73,84)(H,74,85)(H,75,86)/t37-,38+,39-,40+,41-,48-,49-,50-,51-,53-,54-/m0/s1
• InChIKey: QOSCJMAMGREJNP-ORGKXPRKSA-N
• XLogP: 5.52
• TPSA: 258.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1343.43
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-6,7,10,17,18,23,24,27,31-nonamethylspiro[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,6R,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-6,7,10,17,18,23,24,27,31-nonamethylspiro[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 165056928) is (3S,6R,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-6,7,10,17,18,23,24,27,31-nonamethylspiro[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,6R,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-6,7,10,17,18,23,24,27,31-nonamethylspiro[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,6R,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-6,7,10,17,18,23,24,27,31-nonamethylspiro[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](C)N(C)C(=O)C[C@@H](C)NC(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)[C@@H](C)N(C)C(=O)[C@H](Cc2ccc(Cl)cc2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O.

What is the InChIKey of (3S,6R,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-6,7,10,17,18,23,24,27,31-nonamethylspiro[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 QOSCJMAMGREJNP-ORGKXPRKSA-N. The full InChI is InChI=1S/C66H92Cl2F3N11O11/c1-12-37(2)53-63(92)78(9)41(6)59(88)82-33-29-50(82)61(90)79(10)51(36-43-21-25-45(67)26-22-43)62(91)77(8)40(5)55(84)73-48(28-24-42-23-27-46(47(68)35-42)66(69,70)71)60(89)81-32-17-20-49(81)57(86)75-65(30-15-16-31-65)64(93)80(11)54(44-18-13-14-19-44)58(87)72-38(3)34-52(83)76(7)39(4)56(85)74-53/h21-23,25-27,35,37-41,44,48-51,53-54H,12-20,24,28-34,36H2,1-11H3,(H,72,87)(H,73,84)(H,74,85)(H,75,86)/t37-,38+,39-,40+,41-,48-,49-,50-,51-,53-,54-/m0/s1.

What are the key properties of (3S,6R,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-6,7,10,17,18,23,24,27,31-nonamethylspiro[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,6R,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-6,7,10,17,18,23,24,27,31-nonamethylspiro[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 1343.43 g/mol, XLogP of 5.52, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-6,7,10,17,18,23,24,27,31-nonamethylspiro[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 165056928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).