(1S,4S,6R,10S,16S,25S,28S,32S,35S)-25-[(2S)-butan-2-yl]-35-cyclopentyl-10-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-ethoxy-1,14,20,23,29,33,36-heptamethyl-32-(morpholine-4-carbonyl)-17-propyl-16-[[4-(trifluoromethyl)phenyl]methyl]-42-oxa-2,8,11,14,17,20,23,26,29,33,36-undecazatricyclo[26.9.6.04,8]tritetracontane-3,9,12,15,18,21,24,27,30,34,37-undecone

C74H104F8N12O15 — CID 176636959

About (1S,4S,6R,10S,16S,25S,28S,32S,35S)-25-[(2S)-butan-2-yl]-35-cyclopentyl-10-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-ethoxy-1,14,20,23,29,33,36-heptamethyl-32-(morpholine-4-carbonyl)-17-propyl-16-[[4-(trifluoromethyl)phenyl]methyl]-42-oxa-2,8,11,14,17,20,23,26,29,33,36-undecazatricyclo[26.9.6.04,8]tritetracontane-3,9,12,15,18,21,24,27,30,34,37-undecone

(1S,4S,6R,10S,16S,25S,28S,32S,35S)-25-[(2S)-butan-2-yl]-35-cyclopentyl-10-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-ethoxy-1,14,20,23,29,33,36-heptamethyl-32-(morpholine-4-carbonyl)-17-propyl-16-[[4-(trifluoromethyl)phenyl]methyl]-42-oxa-2,8,11,14,17,20,23,26,29,33,36-undecazatricyclo[26.9.6.04,8]tritetracontane-3,9,12,15,18,21,24,27,30,34,37-undecone (PubChem CID 176636959) has the molecular formula C74H104F8N12O15 and a molecular weight of 1553.70 g/mol. Its IUPAC name is (1S,4S,6R,10S,16S,25S,28S,32S,35S)-25-[(2S)-butan-2-yl]-35-cyclopentyl-10-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-ethoxy-1,14,20,23,29,33,36-heptamethyl-32-(morpholine-4-carbonyl)-17-propyl-16-[[4-(trifluoromethyl)phenyl]methyl]-42-oxa-2,8,11,14,17,20,23,26,29,33,36-undecazatricyclo[26.9.6.04,8]tritetracontane-3,9,12,15,18,21,24,27,30,34,37-undecone.

Molecular Properties

• Compound Name: (1S,4S,6R,10S,16S,25S,28S,32S,35S)-25-[(2S)-butan-2-yl]-35-cyclopentyl-10-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-ethoxy-1,14,20,23,29,33,36-heptamethyl-32-(morpholine-4-carbonyl)-17-propyl-16-[[4-(trifluoromethyl)phenyl]methyl]-42-oxa-2,8,11,14,17,20,23,26,29,33,36-undecazatricyclo[26.9.6.04,8]tritetracontane-3,9,12,15,18,21,24,27,30,34,37-undecone
• PubChem CID: 176636959
• Molecular Formula: C74H104F8N12O15
• Molecular Weight: 1553.70 g/mol
• Exact Mass: 1552.76
• IUPAC Name: (1S,4S,6R,10S,16S,25S,28S,32S,35S)-25-[(2S)-butan-2-yl]-35-cyclopentyl-10-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-ethoxy-1,14,20,23,29,33,36-heptamethyl-32-(morpholine-4-carbonyl)-17-propyl-16-[[4-(trifluoromethyl)phenyl]methyl]-42-oxa-2,8,11,14,17,20,23,26,29,33,36-undecazatricyclo[26.9.6.04,8]tritetracontane-3,9,12,15,18,21,24,27,30,34,37-undecone
• SMILES: CCCN1C(=O)CN(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2COCCCC[C@](C)(NC(=O)[C@@H]3C[C@@H](OCC)CN3C(=O)[C@H](CCc3cc(F)c(C(F)(F)F)c(F)c3)NC(=O)CN(C)C(=O)[C@@H]1Cc1ccc(C(F)(F)F)cc1)C(=O)N(C)[C@@H](C1CCCC1)C(=O)N(C)[C@H](C(=O)N1CCOCC1)CC(=O)N2C
• InChI: InChI=1S/C74H104F8N12O15/c1-12-28-93-55(36-45-21-24-48(25-22-45)73(77,78)79)67(102)87(7)40-57(95)83-52(26-23-46-34-50(75)61(51(76)35-46)74(80,81)82)66(101)94-39-49(109-14-3)37-53(94)65(100)85-72(5)27-17-18-31-108-43-56(64(99)84-62(44(4)13-2)69(104)88(8)41-59(97)86(6)42-60(93)98)89(9)58(96)38-54(68(103)92-29-32-107-33-30-92)90(10)70(105)63(91(11)71(72)106)47-19-15-16-20-47/h21-22,24-25,34-35,44,47,49,52-56,62-63H,12-20,23,26-33,36-43H2,1-11H3,(H,83,95)(H,84,99)(H,85,100)/t44-,49+,52-,53-,54-,55-,56-,62-,63-,72-/m0/s1
• InChIKey: AQNZIUDSEQIMTC-WHDYUHPBSA-N
• XLogP: 4.19
• TPSA: 297.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1553.70
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6R,10S,16S,25S,28S,32S,35S)-25-[(2S)-butan-2-yl]-35-cyclopentyl-10-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-ethoxy-1,14,20,23,29,33,36-heptamethyl-32-(morpholine-4-carbonyl)-17-propyl-16-[[4-(trifluoromethyl)phenyl]methyl]-42-oxa-2,8,11,14,17,20,23,26,29,33,36-undecazatricyclo[26.9.6.04,8]tritetracontane-3,9,12,15,18,21,24,27,30,34,37-undecone?

The IUPAC name of (1S,4S,6R,10S,16S,25S,28S,32S,35S)-25-[(2S)-butan-2-yl]-35-cyclopentyl-10-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-ethoxy-1,14,20,23,29,33,36-heptamethyl-32-(morpholine-4-carbonyl)-17-propyl-16-[[4-(trifluoromethyl)phenyl]methyl]-42-oxa-2,8,11,14,17,20,23,26,29,33,36-undecazatricyclo[26.9.6.04,8]tritetracontane-3,9,12,15,18,21,24,27,30,34,37-undecone (CID 176636959) is (1S,4S,6R,10S,16S,25S,28S,32S,35S)-25-[(2S)-butan-2-yl]-35-cyclopentyl-10-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-ethoxy-1,14,20,23,29,33,36-heptamethyl-32-(morpholine-4-carbonyl)-17-propyl-16-[[4-(trifluoromethyl)phenyl]methyl]-42-oxa-2,8,11,14,17,20,23,26,29,33,36-undecazatricyclo[26.9.6.04,8]tritetracontane-3,9,12,15,18,21,24,27,30,34,37-undecone.

What is the SMILES notation for (1S,4S,6R,10S,16S,25S,28S,32S,35S)-25-[(2S)-butan-2-yl]-35-cyclopentyl-10-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-ethoxy-1,14,20,23,29,33,36-heptamethyl-32-(morpholine-4-carbonyl)-17-propyl-16-[[4-(trifluoromethyl)phenyl]methyl]-42-oxa-2,8,11,14,17,20,23,26,29,33,36-undecazatricyclo[26.9.6.04,8]tritetracontane-3,9,12,15,18,21,24,27,30,34,37-undecone?

The canonical SMILES for (1S,4S,6R,10S,16S,25S,28S,32S,35S)-25-[(2S)-butan-2-yl]-35-cyclopentyl-10-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-ethoxy-1,14,20,23,29,33,36-heptamethyl-32-(morpholine-4-carbonyl)-17-propyl-16-[[4-(trifluoromethyl)phenyl]methyl]-42-oxa-2,8,11,14,17,20,23,26,29,33,36-undecazatricyclo[26.9.6.04,8]tritetracontane-3,9,12,15,18,21,24,27,30,34,37-undecone is CCCN1C(=O)CN(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2COCCCC[C@](C)(NC(=O)[C@@H]3C[C@@H](OCC)CN3C(=O)[C@H](CCc3cc(F)c(C(F)(F)F)c(F)c3)NC(=O)CN(C)C(=O)[C@@H]1Cc1ccc(C(F)(F)F)cc1)C(=O)N(C)[C@@H](C1CCCC1)C(=O)N(C)[C@H](C(=O)N1CCOCC1)CC(=O)N2C.

What is the InChIKey of (1S,4S,6R,10S,16S,25S,28S,32S,35S)-25-[(2S)-butan-2-yl]-35-cyclopentyl-10-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-ethoxy-1,14,20,23,29,33,36-heptamethyl-32-(morpholine-4-carbonyl)-17-propyl-16-[[4-(trifluoromethyl)phenyl]methyl]-42-oxa-2,8,11,14,17,20,23,26,29,33,36-undecazatricyclo[26.9.6.04,8]tritetracontane-3,9,12,15,18,21,24,27,30,34,37-undecone?

The InChIKey is AQNZIUDSEQIMTC-WHDYUHPBSA-N. The full InChI is InChI=1S/C74H104F8N12O15/c1-12-28-93-55(36-45-21-24-48(25-22-45)73(77,78)79)67(102)87(7)40-57(95)83-52(26-23-46-34-50(75)61(51(76)35-46)74(80,81)82)66(101)94-39-49(109-14-3)37-53(94)65(100)85-72(5)27-17-18-31-108-43-56(64(99)84-62(44(4)13-2)69(104)88(8)41-59(97)86(6)42-60(93)98)89(9)58(96)38-54(68(103)92-29-32-107-33-30-92)90(10)70(105)63(91(11)71(72)106)47-19-15-16-20-47/h21-22,24-25,34-35,44,47,49,52-56,62-63H,12-20,23,26-33,36-43H2,1-11H3,(H,83,95)(H,84,99)(H,85,100)/t44-,49+,52-,53-,54-,55-,56-,62-,63-,72-/m0/s1.

What are the key properties of (1S,4S,6R,10S,16S,25S,28S,32S,35S)-25-[(2S)-butan-2-yl]-35-cyclopentyl-10-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-ethoxy-1,14,20,23,29,33,36-heptamethyl-32-(morpholine-4-carbonyl)-17-propyl-16-[[4-(trifluoromethyl)phenyl]methyl]-42-oxa-2,8,11,14,17,20,23,26,29,33,36-undecazatricyclo[26.9.6.04,8]tritetracontane-3,9,12,15,18,21,24,27,30,34,37-undecone?

(1S,4S,6R,10S,16S,25S,28S,32S,35S)-25-[(2S)-butan-2-yl]-35-cyclopentyl-10-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-ethoxy-1,14,20,23,29,33,36-heptamethyl-32-(morpholine-4-carbonyl)-17-propyl-16-[[4-(trifluoromethyl)phenyl]methyl]-42-oxa-2,8,11,14,17,20,23,26,29,33,36-undecazatricyclo[26.9.6.04,8]tritetracontane-3,9,12,15,18,21,24,27,30,34,37-undecone has a molecular weight of 1553.70 g/mol, XLogP of 4.19, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,6R,10S,16S,25S,28S,32S,35S)-25-[(2S)-butan-2-yl]-35-cyclopentyl-10-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-ethoxy-1,14,20,23,29,33,36-heptamethyl-32-(morpholine-4-carbonyl)-17-propyl-16-[[4-(trifluoromethyl)phenyl]methyl]-42-oxa-2,8,11,14,17,20,23,26,29,33,36-undecazatricyclo[26.9.6.04,8]tritetracontane-3,9,12,15,18,21,24,27,30,34,37-undecone is sourced from PubChem (CID 176636959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).