(3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,25,29-heptamethyl-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'-cyclobutane]-2,5,8,11,14,17,20,23,27,30,33-undecone

C63H103ClF3N11O11 — CID 176839369

About (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,25,29-heptamethyl-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'-cyclobutane]-2,5,8,11,14,17,20,23,27,30,33-undecone

(3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,25,29-heptamethyl-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'-cyclobutane]-2,5,8,11,14,17,20,23,27,30,33-undecone (PubChem CID 176839369) has the molecular formula C63H103ClF3N11O11 and a molecular weight of 1283.03 g/mol. Its IUPAC name is (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,25,29-heptamethyl-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'-cyclobutane]-2,5,8,11,14,17,20,23,27,30,33-undecone.

Molecular Properties

• Compound Name: (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,25,29-heptamethyl-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'-cyclobutane]-2,5,8,11,14,17,20,23,27,30,33-undecone
• PubChem CID: 176839369
• Molecular Formula: C63H103ClF3N11O11
• Molecular Weight: 1283.03 g/mol
• Exact Mass: 1281.75
• IUPAC Name: (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,25,29-heptamethyl-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'-cyclobutane]-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)C[C@@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)C2(CCC2)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/C63H103ClF3N11O11/c1-14-39(6)53-60(88)74(10)35-51(81)72(8)36-52(82)76(12)48(33-41-20-16-15-17-21-41)59(87)73(9)34-49(79)69-45(26-24-42-23-25-43(44(64)32-42)63(65,66)67)58(86)78-29-18-22-46(78)56(84)71-62(27-19-28-62)61(89)77(13)54(38(4)5)57(85)68-40(7)31-50(80)75(11)47(30-37(2)3)55(83)70-53/h37-48,53-54H,14-36H2,1-13H3,(H,68,85)(H,69,79)(H,70,83)(H,71,84)/t39-,40+,42?,43?,44?,45-,46-,47-,48-,53-,54-/m0/s1
• InChIKey: VMAGHPFBLFROLL-ZTASIPKZSA-N
• XLogP: 4.84
• 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	1283.03
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,25,29-heptamethyl-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'-cyclobutane]-2,5,8,11,14,17,20,23,27,30,33-undecone?

The IUPAC name of (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,25,29-heptamethyl-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'-cyclobutane]-2,5,8,11,14,17,20,23,27,30,33-undecone (CID 176839369) is (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,25,29-heptamethyl-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'-cyclobutane]-2,5,8,11,14,17,20,23,27,30,33-undecone.

What is the SMILES notation for (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,25,29-heptamethyl-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'-cyclobutane]-2,5,8,11,14,17,20,23,27,30,33-undecone?

The canonical SMILES for (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,25,29-heptamethyl-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'-cyclobutane]-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)C[C@@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)C2(CCC2)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,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,25,29-heptamethyl-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'-cyclobutane]-2,5,8,11,14,17,20,23,27,30,33-undecone?

The InChIKey is VMAGHPFBLFROLL-ZTASIPKZSA-N. The full InChI is InChI=1S/C63H103ClF3N11O11/c1-14-39(6)53-60(88)74(10)35-51(81)72(8)36-52(82)76(12)48(33-41-20-16-15-17-21-41)59(87)73(9)34-49(79)69-45(26-24-42-23-25-43(44(64)32-42)63(65,66)67)58(86)78-29-18-22-46(78)56(84)71-62(27-19-28-62)61(89)77(13)54(38(4)5)57(85)68-40(7)31-50(80)75(11)47(30-37(2)3)55(83)70-53/h37-48,53-54H,14-36H2,1-13H3,(H,68,85)(H,69,79)(H,70,83)(H,71,84)/t39-,40+,42?,43?,44?,45-,46-,47-,48-,53-,54-/m0/s1.

What are the key properties of (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,25,29-heptamethyl-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'-cyclobutane]-2,5,8,11,14,17,20,23,27,30,33-undecone?

(3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,25,29-heptamethyl-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'-cyclobutane]-2,5,8,11,14,17,20,23,27,30,33-undecone has a molecular weight of 1283.03 g/mol, XLogP of 4.84, 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,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,25,29-heptamethyl-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'-cyclobutane]-2,5,8,11,14,17,20,23,27,30,33-undecone is sourced from PubChem (CID 176839369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).