(3S,9S,12S,17S,20S,23S,27R,30S,36S,38R)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone

C72H106F5N11O12 — CID 171916862

About (3S,9S,12S,17S,20S,23S,27R,30S,36S,38R)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone

(3S,9S,12S,17S,20S,23S,27R,30S,36S,38R)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone (PubChem CID 171916862) has the molecular formula C72H106F5N11O12 and a molecular weight of 1412.69 g/mol. Its IUPAC name is (3S,9S,12S,17S,20S,23S,27R,30S,36S,38R)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone.

Molecular Properties

• Compound Name: (3S,9S,12S,17S,20S,23S,27R,30S,36S,38R)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone
• PubChem CID: 171916862
• Molecular Formula: C72H106F5N11O12
• Molecular Weight: 1412.69 g/mol
• Exact Mass: 1411.79
• IUPAC Name: (3S,9S,12S,17S,20S,23S,27R,30S,36S,38R)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone
• SMILES: CCO[C@@H]1C[C@H]2C(=O)NC3(CCCC3)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@H](C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](C)C(=O)N3CC[C@H]3C(=O)N(CC)[C@@H](Cc3ccc(C)cc3)C(=O)N(C)CC(=O)N[C@@H](CCc3cc(F)c(C(F)(F)F)c(F)c3)C(=O)N2C1
• InChI: InChI=1S/C72H106F5N11O12/c1-17-43(8)60-68(97)83(14)46(11)64(93)87-32-29-53(87)67(96)86(19-3)56(37-47-25-23-42(7)24-26-47)66(95)81(12)40-57(89)78-52(28-27-48-35-50(73)59(51(74)36-48)72(75,76)77)65(94)88-39-49(100-20-4)38-55(88)63(92)80-71(30-21-22-31-71)70(99)85(16)61(44(9)18-2)69(98)82(13)45(10)34-58(90)84(15)54(33-41(5)6)62(91)79-60/h23-26,35-36,41,43-46,49,52-56,60-61H,17-22,27-34,37-40H2,1-16H3,(H,78,89)(H,79,91)(H,80,92)/t43-,44-,45+,46-,49+,52-,53-,54-,55-,56-,60-,61-/m0/s1
• InChIKey: VQADXGMDBHZYAT-DDUFDTTCSA-N
• XLogP: 6.04
• TPSA: 259.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1412.69
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,17S,20S,23S,27R,30S,36S,38R)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone?

The IUPAC name of (3S,9S,12S,17S,20S,23S,27R,30S,36S,38R)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone (CID 171916862) is (3S,9S,12S,17S,20S,23S,27R,30S,36S,38R)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone.

What is the SMILES notation for (3S,9S,12S,17S,20S,23S,27R,30S,36S,38R)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone?

The canonical SMILES for (3S,9S,12S,17S,20S,23S,27R,30S,36S,38R)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone is CCO[C@@H]1C[C@H]2C(=O)NC3(CCCC3)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@H](C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](C)C(=O)N3CC[C@H]3C(=O)N(CC)[C@@H](Cc3ccc(C)cc3)C(=O)N(C)CC(=O)N[C@@H](CCc3cc(F)c(C(F)(F)F)c(F)c3)C(=O)N2C1.

What is the InChIKey of (3S,9S,12S,17S,20S,23S,27R,30S,36S,38R)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone?

The InChIKey is VQADXGMDBHZYAT-DDUFDTTCSA-N. The full InChI is InChI=1S/C72H106F5N11O12/c1-17-43(8)60-68(97)83(14)46(11)64(93)87-32-29-53(87)67(96)86(19-3)56(37-47-25-23-42(7)24-26-47)66(95)81(12)40-57(89)78-52(28-27-48-35-50(73)59(51(74)36-48)72(75,76)77)65(94)88-39-49(100-20-4)38-55(88)63(92)80-71(30-21-22-31-71)70(99)85(16)61(44(9)18-2)69(98)82(13)45(10)34-58(90)84(15)54(33-41(5)6)62(91)79-60/h23-26,35-36,41,43-46,49,52-56,60-61H,17-22,27-34,37-40H2,1-16H3,(H,78,89)(H,79,91)(H,80,92)/t43-,44-,45+,46-,49+,52-,53-,54-,55-,56-,60-,61-/m0/s1.

What are the key properties of (3S,9S,12S,17S,20S,23S,27R,30S,36S,38R)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone?

(3S,9S,12S,17S,20S,23S,27R,30S,36S,38R)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone has a molecular weight of 1412.69 g/mol, XLogP of 6.04, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,17S,20S,23S,27R,30S,36S,38R)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone is sourced from PubChem (CID 171916862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).