(3S,9S,18S,21S,25S,28S,34S,36S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-hydroxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)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

C71H116F4N12O13 — CID 176840384

About (3S,9S,18S,21S,25S,28S,34S,36S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-hydroxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)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,25S,28S,34S,36S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-hydroxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)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 176840384) has the molecular formula C71H116F4N12O13 and a molecular weight of 1421.77 g/mol. Its IUPAC name is (3S,9S,18S,21S,25S,28S,34S,36S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-hydroxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)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,25S,28S,34S,36S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-hydroxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)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: 176840384
• Molecular Formula: C71H116F4N12O13
• Molecular Weight: 1421.77 g/mol
• Exact Mass: 1420.87
• IUPAC Name: (3S,9S,18S,21S,25S,28S,34S,36S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-hydroxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)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(=O)N2CCCCC2)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2C[C@H](O)CN2C(=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/C71H116F4N12O13/c1-14-45(6)61-68(99)81(9)41-59(91)79(7)42-60(92)83(11)55(36-46-23-17-15-18-24-46)65(96)80(8)40-57(89)76-51(28-26-47-25-27-49(50(72)35-47)71(73,74)75)64(95)87-39-48(88)37-53(87)63(94)78-70(29-19-20-30-70)69(100)85(13)54(34-44(4)5)66(97)84(12)56(67(98)86-31-21-16-22-32-86)38-58(90)82(10)52(33-43(2)3)62(93)77-61/h43-56,61,88H,14-42H2,1-13H3,(H,76,89)(H,77,93)(H,78,94)/t45-,47?,48-,49?,50?,51-,52-,53-,54-,55-,56-,61-/m0/s1
• InChIKey: VODKFOBOHGDMQH-FHYWVHSFSA-N
• XLogP: 4.65
• TPSA: 290.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1421.77
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3S,9S,18S,21S,25S,28S,34S,36S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-hydroxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)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,25S,28S,34S,36S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-hydroxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)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 176840384) is (3S,9S,18S,21S,25S,28S,34S,36S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-hydroxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)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,25S,28S,34S,36S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-hydroxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)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,25S,28S,34S,36S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-hydroxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)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(=O)N2CCCCC2)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2C[C@H](O)CN2C(=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,25S,28S,34S,36S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-hydroxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)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 VODKFOBOHGDMQH-FHYWVHSFSA-N. The full InChI is InChI=1S/C71H116F4N12O13/c1-14-45(6)61-68(99)81(9)41-59(91)79(7)42-60(92)83(11)55(36-46-23-17-15-18-24-46)65(96)80(8)40-57(89)76-51(28-26-47-25-27-49(50(72)35-47)71(73,74)75)64(95)87-39-48(88)37-53(87)63(94)78-70(29-19-20-30-70)69(100)85(13)54(34-44(4)5)66(97)84(12)56(67(98)86-31-21-16-22-32-86)38-58(90)82(10)52(33-43(2)3)62(93)77-61/h43-56,61,88H,14-42H2,1-13H3,(H,76,89)(H,77,93)(H,78,94)/t45-,47?,48-,49?,50?,51-,52-,53-,54-,55-,56-,61-/m0/s1.

What are the key properties of (3S,9S,18S,21S,25S,28S,34S,36S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-hydroxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)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,25S,28S,34S,36S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-hydroxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)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 1421.77 g/mol, XLogP of 4.65, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,18S,21S,25S,28S,34S,36S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-hydroxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)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 176840384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).