(3S,9S,18S,21S,25R,28S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21,28-bis(2-methylpropyl)-18-prop-2-ynylspiro[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

C64H95F4N11O11 — CID 171917890

About (3S,9S,18S,21S,25R,28S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21,28-bis(2-methylpropyl)-18-prop-2-ynylspiro[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,25R,28S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21,28-bis(2-methylpropyl)-18-prop-2-ynylspiro[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 171917890) has the molecular formula C64H95F4N11O11 and a molecular weight of 1270.52 g/mol. Its IUPAC name is (3S,9S,18S,21S,25R,28S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21,28-bis(2-methylpropyl)-18-prop-2-ynylspiro[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,25R,28S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21,28-bis(2-methylpropyl)-18-prop-2-ynylspiro[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: 171917890
• Molecular Formula: C64H95F4N11O11
• Molecular Weight: 1270.52 g/mol
• Exact Mass: 1269.71
• IUPAC Name: (3S,9S,18S,21S,25R,28S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21,28-bis(2-methylpropyl)-18-prop-2-ynylspiro[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: C#CC[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)C2(CCCC2)NC(=O)C2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(F)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/C64H95F4N11O11/c1-13-20-46-59(87)75(9)37-54(82)73(7)38-55(83)77(11)51(35-42-21-15-14-16-22-42)61(89)74(8)36-52(80)70-47(27-25-43-24-26-44(45(65)34-43)64(66,67)68)60(88)79-30-19-23-48(79)58(86)72-63(28-17-18-29-63)62(90)78(12)50(32-40(4)5)56(84)69-41(6)33-53(81)76(10)49(31-39(2)3)57(85)71-46/h1,24,26,34,39-42,46-51H,14-23,25,27-33,35-38H2,2-12H3,(H,69,84)(H,70,80)(H,71,85)(H,72,86)/t41-,46+,47+,48?,49+,50+,51+/m1/s1
• InChIKey: QCULHGXJUBMYGX-JRIDNRLKSA-N
• XLogP: 4.02
• TPSA: 258.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1270.52
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,9S,18S,21S,25R,28S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21,28-bis(2-methylpropyl)-18-prop-2-ynylspiro[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,25R,28S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21,28-bis(2-methylpropyl)-18-prop-2-ynylspiro[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 171917890) is (3S,9S,18S,21S,25R,28S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21,28-bis(2-methylpropyl)-18-prop-2-ynylspiro[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,25R,28S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21,28-bis(2-methylpropyl)-18-prop-2-ynylspiro[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,25R,28S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21,28-bis(2-methylpropyl)-18-prop-2-ynylspiro[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 C#CC[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)C2(CCCC2)NC(=O)C2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(F)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)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21,28-bis(2-methylpropyl)-18-prop-2-ynylspiro[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 QCULHGXJUBMYGX-JRIDNRLKSA-N. The full InChI is InChI=1S/C64H95F4N11O11/c1-13-20-46-59(87)75(9)37-54(82)73(7)38-55(83)77(11)51(35-42-21-15-14-16-22-42)61(89)74(8)36-52(80)70-47(27-25-43-24-26-44(45(65)34-43)64(66,67)68)60(88)79-30-19-23-48(79)58(86)72-63(28-17-18-29-63)62(90)78(12)50(32-40(4)5)56(84)69-41(6)33-53(81)76(10)49(31-39(2)3)57(85)71-46/h1,24,26,34,39-42,46-51H,14-23,25,27-33,35-38H2,2-12H3,(H,69,84)(H,70,80)(H,71,85)(H,72,86)/t41-,46+,47+,48?,49+,50+,51+/m1/s1.

What are the key properties of (3S,9S,18S,21S,25R,28S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21,28-bis(2-methylpropyl)-18-prop-2-ynylspiro[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,25R,28S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21,28-bis(2-methylpropyl)-18-prop-2-ynylspiro[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 1270.52 g/mol, XLogP of 4.02, 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)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21,28-bis(2-methylpropyl)-18-prop-2-ynylspiro[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 171917890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).