(3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-9-(5,5-difluoropentyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21,28-bis(2-methylpropyl)spiro[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

C63H103F6N11O11 — CID 176840001

About (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-9-(5,5-difluoropentyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21,28-bis(2-methylpropyl)spiro[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,34S)-18-[(2S)-butan-2-yl]-9-(5,5-difluoropentyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21,28-bis(2-methylpropyl)spiro[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 176840001) has the molecular formula C63H103F6N11O11 and a molecular weight of 1304.57 g/mol. Its IUPAC name is (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-9-(5,5-difluoropentyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21,28-bis(2-methylpropyl)spiro[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,34S)-18-[(2S)-butan-2-yl]-9-(5,5-difluoropentyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21,28-bis(2-methylpropyl)spiro[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: 176840001
• Molecular Formula: C63H103F6N11O11
• Molecular Weight: 1304.57 g/mol
• Exact Mass: 1303.77
• IUPAC Name: (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-9-(5,5-difluoropentyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21,28-bis(2-methylpropyl)spiro[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)C[C@@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC2CCC(C(F)(F)F)C(F)C2)NC(=O)CN(C)C(=O)[C@H](CCCCC(F)F)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C63H103F6N11O11/c1-14-39(6)54-60(90)76(10)35-52(83)74(8)36-53(84)77(11)46(20-15-16-22-49(65)66)59(89)75(9)34-50(81)71-44(26-24-41-23-25-42(43(64)33-41)63(67,68)69)58(88)80-29-19-21-45(80)57(87)73-62(27-17-18-28-62)61(91)79(13)48(31-38(4)5)55(85)70-40(7)32-51(82)78(12)47(30-37(2)3)56(86)72-54/h37-49,54H,14-36H2,1-13H3,(H,70,85)(H,71,81)(H,72,86)(H,73,87)/t39-,40+,41?,42?,43?,44-,45-,46-,47-,48-,54-/m0/s1
• InChIKey: FKRDVUWRSNJYAL-KWESYVAXSA-N
• XLogP: 5.20
• TPSA: 258.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1304.57
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-9-(5,5-difluoropentyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21,28-bis(2-methylpropyl)spiro[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,34S)-18-[(2S)-butan-2-yl]-9-(5,5-difluoropentyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21,28-bis(2-methylpropyl)spiro[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 176840001) is (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-9-(5,5-difluoropentyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21,28-bis(2-methylpropyl)spiro[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,34S)-18-[(2S)-butan-2-yl]-9-(5,5-difluoropentyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21,28-bis(2-methylpropyl)spiro[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,34S)-18-[(2S)-butan-2-yl]-9-(5,5-difluoropentyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21,28-bis(2-methylpropyl)spiro[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)C[C@@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC2CCC(C(F)(F)F)C(F)C2)NC(=O)CN(C)C(=O)[C@H](CCCCC(F)F)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]-9-(5,5-difluoropentyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21,28-bis(2-methylpropyl)spiro[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 FKRDVUWRSNJYAL-KWESYVAXSA-N. The full InChI is InChI=1S/C63H103F6N11O11/c1-14-39(6)54-60(90)76(10)35-52(83)74(8)36-53(84)77(11)46(20-15-16-22-49(65)66)59(89)75(9)34-50(81)71-44(26-24-41-23-25-42(43(64)33-41)63(67,68)69)58(88)80-29-19-21-45(80)57(87)73-62(27-17-18-28-62)61(91)79(13)48(31-38(4)5)55(85)70-40(7)32-51(82)78(12)47(30-37(2)3)56(86)72-54/h37-49,54H,14-36H2,1-13H3,(H,70,85)(H,71,81)(H,72,86)(H,73,87)/t39-,40+,41?,42?,43?,44-,45-,46-,47-,48-,54-/m0/s1.

What are the key properties of (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-9-(5,5-difluoropentyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21,28-bis(2-methylpropyl)spiro[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,34S)-18-[(2S)-butan-2-yl]-9-(5,5-difluoropentyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21,28-bis(2-methylpropyl)spiro[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 1304.57 g/mol, XLogP of 5.20, 14 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]-9-(5,5-difluoropentyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21,28-bis(2-methylpropyl)spiro[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 176840001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).