(2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,41-undecone

C77H118F8N12O13 — CID 177258430

About (2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,41-undecone

(2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,41-undecone (PubChem CID 177258430) has the molecular formula C77H118F8N12O13 and a molecular weight of 1571.85 g/mol. Its IUPAC name is (2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,41-undecone.

Molecular Properties

• Compound Name: (2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,41-undecone
• PubChem CID: 177258430
• Molecular Formula: C77H118F8N12O13
• Molecular Weight: 1571.85 g/mol
• Exact Mass: 1570.88
• IUPAC Name: (2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,41-undecone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2C3CCC2COC3)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC2CC(F)C(C(F)(F)F)C(F)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(C(F)(F)F)CC2)N2CCCC[C@@H](C2=O)N(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C77H118F8N12O13/c1-11-45(4)64-72(107)90(6)41-62(100)91(7)56-21-14-17-33-96(70(56)105)59(38-46-23-26-49(27-24-46)76(80,81)82)69(104)89(5)40-60(98)86-54(30-25-47-36-52(78)63(53(79)37-47)77(83,84)85)68(103)95-34-18-22-55(95)67(102)88-75(31-15-16-32-75)74(109)94(10)65(48-19-12-13-20-48)73(108)93(9)58(71(106)97-50-28-29-51(97)43-110-42-50)39-61(99)92(8)57(35-44(2)3)66(101)87-64/h44-59,63-65H,11-43H2,1-10H3,(H,86,98)(H,87,101)(H,88,102)/t45-,46?,47?,49?,50?,51?,52?,53?,54-,55-,56-,57-,58-,59-,63?,64-,65-/m0/s1
• InChIKey: HUDVNCNCXIPUFK-AEGUMPIUSA-N
• XLogP: 6.86
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1571.85
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,41-undecone?

The IUPAC name of (2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,41-undecone (CID 177258430) is (2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,41-undecone.

What is the SMILES notation for (2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,41-undecone?

The canonical SMILES for (2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,41-undecone is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2C3CCC2COC3)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC2CC(F)C(C(F)(F)F)C(F)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(C(F)(F)F)CC2)N2CCCC[C@@H](C2=O)N(C)C(=O)CN(C)C1=O.

What is the InChIKey of (2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,41-undecone?

The InChIKey is HUDVNCNCXIPUFK-AEGUMPIUSA-N. The full InChI is InChI=1S/C77H118F8N12O13/c1-11-45(4)64-72(107)90(6)41-62(100)91(7)56-21-14-17-33-96(70(56)105)59(38-46-23-26-49(27-24-46)76(80,81)82)69(104)89(5)40-60(98)86-54(30-25-47-36-52(78)63(53(79)37-47)77(83,84)85)68(103)95-34-18-22-55(95)67(102)88-75(31-15-16-32-75)74(109)94(10)65(48-19-12-13-20-48)73(108)93(9)58(71(106)97-50-28-29-51(97)43-110-42-50)39-61(99)92(8)57(35-44(2)3)66(101)87-64/h44-59,63-65H,11-43H2,1-10H3,(H,86,98)(H,87,101)(H,88,102)/t45-,46?,47?,49?,50?,51?,52?,53?,54-,55-,56-,57-,58-,59-,63?,64-,65-/m0/s1.

What are the key properties of (2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,41-undecone?

(2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,41-undecone has a molecular weight of 1571.85 g/mol, XLogP of 6.86, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,41-undecone is sourced from PubChem (CID 177258430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).