(3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclohexyl-9-(cyclohexylmethyl)-7,10,17,18,23,24,27,31,33,33,34-undecamethyl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-2,5,8,11,16,19,22,25,29,32,35-undecone

C65H99ClF3N11O11 — CID 163850703

About (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclohexyl-9-(cyclohexylmethyl)-7,10,17,18,23,24,27,31,33,33,34-undecamethyl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-2,5,8,11,16,19,22,25,29,32,35-undecone

(3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclohexyl-9-(cyclohexylmethyl)-7,10,17,18,23,24,27,31,33,33,34-undecamethyl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-2,5,8,11,16,19,22,25,29,32,35-undecone (PubChem CID 163850703) has the molecular formula C65H99ClF3N11O11 and a molecular weight of 1303.02 g/mol. Its IUPAC name is (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclohexyl-9-(cyclohexylmethyl)-7,10,17,18,23,24,27,31,33,33,34-undecamethyl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-2,5,8,11,16,19,22,25,29,32,35-undecone.

Molecular Properties

• Compound Name: (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclohexyl-9-(cyclohexylmethyl)-7,10,17,18,23,24,27,31,33,33,34-undecamethyl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-2,5,8,11,16,19,22,25,29,32,35-undecone
• PubChem CID: 163850703
• Molecular Formula: C65H99ClF3N11O11
• Molecular Weight: 1303.02 g/mol
• Exact Mass: 1301.72
• IUPAC Name: (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclohexyl-9-(cyclohexylmethyl)-7,10,17,18,23,24,27,31,33,33,34-undecamethyl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-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](C2CCCCC2)N(C)C(=O)C(C)(C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O
• InChI: InChI=1S/C65H99ClF3N11O11/c1-14-38(2)53-62(90)75(10)41(5)57(85)80-33-31-49(80)60(88)76(11)50(36-42-22-17-15-18-23-42)59(87)73(8)37-51(81)71-47(30-28-43-27-29-45(46(66)35-43)65(67,68)69)58(86)79-32-21-26-48(79)61(89)78(13)64(6,7)63(91)77(12)54(44-24-19-16-20-25-44)56(84)70-39(3)34-52(82)74(9)40(4)55(83)72-53/h27,29,35,38-42,44,47-50,53-54H,14-26,28,30-34,36-37H2,1-13H3,(H,70,84)(H,71,81)(H,72,83)/t38-,39+,40-,41-,47-,48-,49-,50-,53-,54-/m0/s1
• InChIKey: SGXAOQKAEPWLCD-YBBPAADXSA-N
• XLogP: 5.40
• TPSA: 249.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1303.02
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclohexyl-9-(cyclohexylmethyl)-7,10,17,18,23,24,27,31,33,33,34-undecamethyl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-2,5,8,11,16,19,22,25,29,32,35-undecone?

The IUPAC name of (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclohexyl-9-(cyclohexylmethyl)-7,10,17,18,23,24,27,31,33,33,34-undecamethyl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-2,5,8,11,16,19,22,25,29,32,35-undecone (CID 163850703) is (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclohexyl-9-(cyclohexylmethyl)-7,10,17,18,23,24,27,31,33,33,34-undecamethyl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-2,5,8,11,16,19,22,25,29,32,35-undecone.

What is the SMILES notation for (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclohexyl-9-(cyclohexylmethyl)-7,10,17,18,23,24,27,31,33,33,34-undecamethyl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-2,5,8,11,16,19,22,25,29,32,35-undecone?

The canonical SMILES for (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclohexyl-9-(cyclohexylmethyl)-7,10,17,18,23,24,27,31,33,33,34-undecamethyl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-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](C2CCCCC2)N(C)C(=O)C(C)(C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(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,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclohexyl-9-(cyclohexylmethyl)-7,10,17,18,23,24,27,31,33,33,34-undecamethyl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-2,5,8,11,16,19,22,25,29,32,35-undecone?

The InChIKey is SGXAOQKAEPWLCD-YBBPAADXSA-N. The full InChI is InChI=1S/C65H99ClF3N11O11/c1-14-38(2)53-62(90)75(10)41(5)57(85)80-33-31-49(80)60(88)76(11)50(36-42-22-17-15-18-23-42)59(87)73(8)37-51(81)71-47(30-28-43-27-29-45(46(66)35-43)65(67,68)69)58(86)79-32-21-26-48(79)61(89)78(13)64(6,7)63(91)77(12)54(44-24-19-16-20-25-44)56(84)70-39(3)34-52(82)74(9)40(4)55(83)72-53/h27,29,35,38-42,44,47-50,53-54H,14-26,28,30-34,36-37H2,1-13H3,(H,70,84)(H,71,81)(H,72,83)/t38-,39+,40-,41-,47-,48-,49-,50-,53-,54-/m0/s1.

What are the key properties of (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclohexyl-9-(cyclohexylmethyl)-7,10,17,18,23,24,27,31,33,33,34-undecamethyl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-2,5,8,11,16,19,22,25,29,32,35-undecone?

(3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclohexyl-9-(cyclohexylmethyl)-7,10,17,18,23,24,27,31,33,33,34-undecamethyl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-2,5,8,11,16,19,22,25,29,32,35-undecone has a molecular weight of 1303.02 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclohexyl-9-(cyclohexylmethyl)-7,10,17,18,23,24,27,31,33,33,34-undecamethyl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-2,5,8,11,16,19,22,25,29,32,35-undecone is sourced from PubChem (CID 163850703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).