(2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-20-(2,2,2-trifluoroethyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,42-undecone

C73H111F11N12O13 — CID 177257946

About (2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-20-(2,2,2-trifluoroethyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,42-undecone

(2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-20-(2,2,2-trifluoroethyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,42-undecone (PubChem CID 177257946) has the molecular formula C73H111F11N12O13 and a molecular weight of 1573.74 g/mol. Its IUPAC name is (2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-20-(2,2,2-trifluoroethyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,42-undecone.

Molecular Properties

• Compound Name: (2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-20-(2,2,2-trifluoroethyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,42-undecone
• PubChem CID: 177257946
• Molecular Formula: C73H111F11N12O13
• Molecular Weight: 1573.74 g/mol
• Exact Mass: 1572.82
• IUPAC Name: (2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-20-(2,2,2-trifluoroethyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,42-undecone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCOCC2)N(C)C(=O)[C@H](CC(F)(F)F)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)N2CCCCC[C@@H](C2=O)N(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C73H111F11N12O13/c1-11-43(4)60-68(107)89(6)41-58(99)90(7)51-18-13-12-16-28-96(67(51)106)54(37-44-20-23-46(24-21-44)72(79,80)81)64(103)88(5)40-56(97)85-49(25-22-45-35-47(74)59(48(75)36-45)73(82,83)84)63(102)95-29-17-19-50(95)62(101)87-70(26-14-15-27-70)69(108)93(10)55(39-71(76,77)78)65(104)92(9)53(66(105)94-30-32-109-33-31-94)38-57(98)91(8)52(34-42(2)3)61(100)86-60/h42-55,59-60H,11-41H2,1-10H3,(H,85,97)(H,86,100)(H,87,101)/t43-,44?,45?,46?,47?,48?,49-,50-,51-,52-,53-,54-,55-,59?,60-/m0/s1
• InChIKey: APXAWRQIETXPSG-MPTALDBASA-N
• XLogP: 6.48
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1573.74
LogP ≤ 5	6.48
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]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-20-(2,2,2-trifluoroethyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,42-undecone?

The IUPAC name of (2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-20-(2,2,2-trifluoroethyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,42-undecone (CID 177257946) is (2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-20-(2,2,2-trifluoroethyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,42-undecone.

What is the SMILES notation for (2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-20-(2,2,2-trifluoroethyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,42-undecone?

The canonical SMILES for (2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-20-(2,2,2-trifluoroethyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,42-undecone is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCOCC2)N(C)C(=O)[C@H](CC(F)(F)F)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)N2CCCCC[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]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-20-(2,2,2-trifluoroethyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,42-undecone?

The InChIKey is APXAWRQIETXPSG-MPTALDBASA-N. The full InChI is InChI=1S/C73H111F11N12O13/c1-11-43(4)60-68(107)89(6)41-58(99)90(7)51-18-13-12-16-28-96(67(51)106)54(37-44-20-23-46(24-21-44)72(79,80)81)64(103)88(5)40-56(97)85-49(25-22-45-35-47(74)59(48(75)36-45)73(82,83)84)63(102)95-29-17-19-50(95)62(101)87-70(26-14-15-27-70)69(108)93(10)55(39-71(76,77)78)65(104)92(9)53(66(105)94-30-32-109-33-31-94)38-57(98)91(8)52(34-42(2)3)61(100)86-60/h42-55,59-60H,11-41H2,1-10H3,(H,85,97)(H,86,100)(H,87,101)/t43-,44?,45?,46?,47?,48?,49-,50-,51-,52-,53-,54-,55-,59?,60-/m0/s1.

What are the key properties of (2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-20-(2,2,2-trifluoroethyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,42-undecone?

(2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-20-(2,2,2-trifluoroethyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,42-undecone has a molecular weight of 1573.74 g/mol, XLogP of 6.48, 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]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-20-(2,2,2-trifluoroethyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,42-undecone is sourced from PubChem (CID 177257946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).