(3S,9S,18S,21S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone

C63H97ClF3N11O11 — CID 156692212

About (3S,9S,18S,21S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone

(3S,9S,18S,21S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone (PubChem CID 156692212) has the molecular formula C63H97ClF3N11O11 and a molecular weight of 1276.98 g/mol. Its IUPAC name is (3S,9S,18S,21S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone.

Molecular Properties

• Compound Name: (3S,9S,18S,21S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone
• PubChem CID: 156692212
• Molecular Formula: C63H97ClF3N11O11
• Molecular Weight: 1276.98 g/mol
• Exact Mass: 1275.70
• IUPAC Name: (3S,9S,18S,21S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)CCNC(=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](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C63H97ClF3N11O11/c1-13-40(6)53-60(88)74(9)36-51(81)72(7)37-52(82)76(11)48(34-41-20-15-14-16-21-41)59(87)73(8)35-49(79)69-45(26-24-42-23-25-43(44(64)33-42)63(65,66)67)58(86)78-31-19-22-46(78)56(84)71-62(28-17-18-29-62)61(89)77(12)54(39(4)5)57(85)68-30-27-50(80)75(10)47(32-38(2)3)55(83)70-53/h23,25,33,38-41,45-48,53-54H,13-22,24,26-32,34-37H2,1-12H3,(H,68,85)(H,69,79)(H,70,83)(H,71,84)/t40-,45-,46-,47-,48-,53-,54-/m0/s1
• InChIKey: PIUMBFAPJWEKAX-KJKSOFEQSA-N
• XLogP: 4.78
• TPSA: 258.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1276.98
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S,9S,18S,21S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone?

The IUPAC name of (3S,9S,18S,21S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone (CID 156692212) is (3S,9S,18S,21S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone.

What is the SMILES notation for (3S,9S,18S,21S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone?

The canonical SMILES for (3S,9S,18S,21S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)CCNC(=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](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O.

What is the InChIKey of (3S,9S,18S,21S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone?

The InChIKey is PIUMBFAPJWEKAX-KJKSOFEQSA-N. The full InChI is InChI=1S/C63H97ClF3N11O11/c1-13-40(6)53-60(88)74(9)36-51(81)72(7)37-52(82)76(11)48(34-41-20-15-14-16-21-41)59(87)73(8)35-49(79)69-45(26-24-42-23-25-43(44(64)33-42)63(65,66)67)58(86)78-31-19-22-46(78)56(84)71-62(28-17-18-29-62)61(89)77(12)54(39(4)5)57(85)68-30-27-50(80)75(10)47(32-38(2)3)55(83)70-53/h23,25,33,38-41,45-48,53-54H,13-22,24,26-32,34-37H2,1-12H3,(H,68,85)(H,69,79)(H,70,83)(H,71,84)/t40-,45-,46-,47-,48-,53-,54-/m0/s1.

What are the key properties of (3S,9S,18S,21S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone?

(3S,9S,18S,21S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone has a molecular weight of 1276.98 g/mol, XLogP of 4.78, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,18S,21S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone is sourced from PubChem (CID 156692212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).