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

C64H91ClF3N11O11 — CID 171918010

About (3S,6R,9S,12S,17S,20S,23S,27R,30S,36S)-9-benzyl-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6,7,10,17,18,23,24,27,31-nonamethyl-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,6R,9S,12S,17S,20S,23S,27R,30S,36S)-9-benzyl-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6,7,10,17,18,23,24,27,31-nonamethyl-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 171918010) has the molecular formula C64H91ClF3N11O11 and a molecular weight of 1282.94 g/mol. Its IUPAC name is (3S,6R,9S,12S,17S,20S,23S,27R,30S,36S)-9-benzyl-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6,7,10,17,18,23,24,27,31-nonamethyl-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,6R,9S,12S,17S,20S,23S,27R,30S,36S)-9-benzyl-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6,7,10,17,18,23,24,27,31-nonamethyl-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: 171918010
• Molecular Formula: C64H91ClF3N11O11
• Molecular Weight: 1282.94 g/mol
• Exact Mass: 1281.65
• IUPAC Name: (3S,6R,9S,12S,17S,20S,23S,27R,30S,36S)-9-benzyl-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6,7,10,17,18,23,24,27,31-nonamethyl-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](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)[C@@H](C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O
• InChI: InChI=1S/C64H91ClF3N11O11/c1-14-37(4)51-61(89)75(11)41(8)57(85)79-32-28-48(79)59(87)76(12)49(35-42-21-16-15-17-22-42)60(88)74(10)40(7)53(81)70-46(27-25-43-24-26-44(45(65)34-43)64(66,67)68)58(86)78-31-20-23-47(78)55(83)72-63(29-18-19-30-63)62(90)77(13)52(36(2)3)56(84)69-38(5)33-50(80)73(9)39(6)54(82)71-51/h15-17,21-22,24,26,34,36-41,46-49,51-52H,14,18-20,23,25,27-33,35H2,1-13H3,(H,69,84)(H,70,81)(H,71,82)(H,72,83)/t37-,38+,39-,40+,41-,46-,47-,48-,49-,51-,52-/m0/s1
• InChIKey: OHZJDSKOEBVZNS-UTATZZPVSA-N
• XLogP: 4.33
• TPSA: 258.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1282.94
LogP ≤ 5	4.33
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)-9-benzyl-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6,7,10,17,18,23,24,27,31-nonamethyl-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,6R,9S,12S,17S,20S,23S,27R,30S,36S)-9-benzyl-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6,7,10,17,18,23,24,27,31-nonamethyl-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 171918010) is (3S,6R,9S,12S,17S,20S,23S,27R,30S,36S)-9-benzyl-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6,7,10,17,18,23,24,27,31-nonamethyl-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,6R,9S,12S,17S,20S,23S,27R,30S,36S)-9-benzyl-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6,7,10,17,18,23,24,27,31-nonamethyl-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,6R,9S,12S,17S,20S,23S,27R,30S,36S)-9-benzyl-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6,7,10,17,18,23,24,27,31-nonamethyl-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](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)[C@@H](C)N(C)C(=O)[C@H](Cc2ccccc2)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)-9-benzyl-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6,7,10,17,18,23,24,27,31-nonamethyl-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 OHZJDSKOEBVZNS-UTATZZPVSA-N. The full InChI is InChI=1S/C64H91ClF3N11O11/c1-14-37(4)51-61(89)75(11)41(8)57(85)79-32-28-48(79)59(87)76(12)49(35-42-21-16-15-17-22-42)60(88)74(10)40(7)53(81)70-46(27-25-43-24-26-44(45(65)34-43)64(66,67)68)58(86)78-31-20-23-47(78)55(83)72-63(29-18-19-30-63)62(90)77(13)52(36(2)3)56(84)69-38(5)33-50(80)73(9)39(6)54(82)71-51/h15-17,21-22,24,26,34,36-41,46-49,51-52H,14,18-20,23,25,27-33,35H2,1-13H3,(H,69,84)(H,70,81)(H,71,82)(H,72,83)/t37-,38+,39-,40+,41-,46-,47-,48-,49-,51-,52-/m0/s1.

What are the key properties of (3S,6R,9S,12S,17S,20S,23S,27R,30S,36S)-9-benzyl-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6,7,10,17,18,23,24,27,31-nonamethyl-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,6R,9S,12S,17S,20S,23S,27R,30S,36S)-9-benzyl-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6,7,10,17,18,23,24,27,31-nonamethyl-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 1282.94 g/mol, XLogP of 4.33, 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)-9-benzyl-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6,7,10,17,18,23,24,27,31-nonamethyl-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 171918010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).