(3S,9S,18S,21S,25S,28S,34S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)-18-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

C70H108F4N12O12 — CID 156691498

About (3S,9S,18S,21S,25S,28S,34S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)-18-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,25S,28S,34S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)-18-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 156691498) has the molecular formula C70H108F4N12O12 and a molecular weight of 1385.70 g/mol. Its IUPAC name is (3S,9S,18S,21S,25S,28S,34S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)-18-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,25S,28S,34S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)-18-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: 156691498
• Molecular Formula: C70H108F4N12O12
• Molecular Weight: 1385.70 g/mol
• Exact Mass: 1384.81
• IUPAC Name: (3S,9S,18S,21S,25S,28S,34S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)-18-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)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)[C@@H](CC2CCCCC2)C(=O)N(C)CC(=O)N[C@@H](CCc2ccc(C(F)(F)F)c(F)c2)C(=O)N2CCC[C@H]2C(=O)NC2(CCCC2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(=O)N2CCCCC2)CC(=O)N1C
• InChI: InChI=1S/C70H108F4N12O12/c1-43(2)35-52-61(91)76-60(45(5)6)67(97)80(9)41-58(89)78(7)42-59(90)82(11)54(38-46-23-16-14-17-24-46)64(94)79(8)40-56(87)75-50(29-27-47-26-28-48(49(71)37-47)70(72,73)74)63(93)86-34-22-25-51(86)62(92)77-69(30-18-19-31-69)68(98)84(13)53(36-44(3)4)65(95)83(12)55(39-57(88)81(52)10)66(96)85-32-20-15-21-33-85/h26,28,37,43-46,50-55,60H,14-25,27,29-36,38-42H2,1-13H3,(H,75,87)(H,76,91)(H,77,92)/t50-,51-,52-,53-,54-,55-,60-/m0/s1
• InChIKey: UZMVJHLLPSPXKB-CTAAXCPESA-N
• XLogP: 4.98
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1385.70
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,9S,18S,21S,25S,28S,34S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)-18-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,25S,28S,34S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)-18-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 156691498) is (3S,9S,18S,21S,25S,28S,34S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)-18-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,25S,28S,34S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)-18-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,25S,28S,34S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)-18-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)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)[C@@H](CC2CCCCC2)C(=O)N(C)CC(=O)N[C@@H](CCc2ccc(C(F)(F)F)c(F)c2)C(=O)N2CCC[C@H]2C(=O)NC2(CCCC2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(=O)N2CCCCC2)CC(=O)N1C.

What is the InChIKey of (3S,9S,18S,21S,25S,28S,34S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)-18-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 UZMVJHLLPSPXKB-CTAAXCPESA-N. The full InChI is InChI=1S/C70H108F4N12O12/c1-43(2)35-52-61(91)76-60(45(5)6)67(97)80(9)41-58(89)78(7)42-59(90)82(11)54(38-46-23-16-14-17-24-46)64(94)79(8)40-56(87)75-50(29-27-47-26-28-48(49(71)37-47)70(72,73)74)63(93)86-34-22-25-51(86)62(92)77-69(30-18-19-31-69)68(98)84(13)53(36-44(3)4)65(95)83(12)55(39-57(88)81(52)10)66(96)85-32-20-15-21-33-85/h26,28,37,43-46,50-55,60H,14-25,27,29-36,38-42H2,1-13H3,(H,75,87)(H,76,91)(H,77,92)/t50-,51-,52-,53-,54-,55-,60-/m0/s1.

What are the key properties of (3S,9S,18S,21S,25S,28S,34S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)-18-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,25S,28S,34S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)-18-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 1385.70 g/mol, XLogP of 4.98, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,18S,21S,25S,28S,34S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)-18-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 156691498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).