(3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38,38-difluoro-N,N,7,10,17,18,24,28,31-nonamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxospiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-27-carboxamide

C71H111F7N12O12 — CID 176840590

About (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38,38-difluoro-N,N,7,10,17,18,24,28,31-nonamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxospiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-27-carboxamide

(3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38,38-difluoro-N,N,7,10,17,18,24,28,31-nonamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxospiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-27-carboxamide (PubChem CID 176840590) has the molecular formula C71H111F7N12O12 and a molecular weight of 1457.73 g/mol. Its IUPAC name is (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38,38-difluoro-N,N,7,10,17,18,24,28,31-nonamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxospiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-27-carboxamide.

Molecular Properties

• Compound Name: (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38,38-difluoro-N,N,7,10,17,18,24,28,31-nonamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxospiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-27-carboxamide
• PubChem CID: 176840590
• Molecular Formula: C71H111F7N12O12
• Molecular Weight: 1457.73 g/mol
• Exact Mass: 1456.83
• IUPAC Name: (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38,38-difluoro-N,N,7,10,17,18,24,28,31-nonamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxospiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-27-carboxamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CC(F)(F)CN2C(=O)[C@H](CCC2CC(F)C(C(F)(F)F)C(F)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O
• InChI: InChI=1S/C71H111F7N12O12/c1-14-41(4)57-66(100)84(9)42(5)61(95)89-31-28-49(89)65(99)86(11)51(35-43-22-16-15-17-23-43)64(98)83(8)38-54(91)79-48(27-26-44-33-46(72)56(47(73)34-44)71(76,77)78)62(96)90-39-70(74,75)37-53(90)60(94)81-69(29-20-21-30-69)68(102)88(13)58(45-24-18-19-25-45)67(101)87(12)52(63(97)82(6)7)36-55(92)85(10)50(32-40(2)3)59(93)80-57/h40-53,56-58H,14-39H2,1-13H3,(H,79,91)(H,80,93)(H,81,94)/t41-,42-,44?,46?,47?,48-,49-,50-,51-,52-,53-,56?,57-,58-/m0/s1
• InChIKey: USDCOVSKWHOIBR-SPCVMORXSA-N
• XLogP: 5.62
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1457.73
LogP ≤ 5	5.62
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,27S,30S,36S)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38,38-difluoro-N,N,7,10,17,18,24,28,31-nonamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxospiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-27-carboxamide?

The IUPAC name of (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38,38-difluoro-N,N,7,10,17,18,24,28,31-nonamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxospiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-27-carboxamide (CID 176840590) is (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38,38-difluoro-N,N,7,10,17,18,24,28,31-nonamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxospiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-27-carboxamide.

What is the SMILES notation for (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38,38-difluoro-N,N,7,10,17,18,24,28,31-nonamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxospiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-27-carboxamide?

The canonical SMILES for (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38,38-difluoro-N,N,7,10,17,18,24,28,31-nonamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxospiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-27-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CC(F)(F)CN2C(=O)[C@H](CCC2CC(F)C(C(F)(F)F)C(F)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O.

What is the InChIKey of (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38,38-difluoro-N,N,7,10,17,18,24,28,31-nonamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxospiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-27-carboxamide?

The InChIKey is USDCOVSKWHOIBR-SPCVMORXSA-N. The full InChI is InChI=1S/C71H111F7N12O12/c1-14-41(4)57-66(100)84(9)42(5)61(95)89-31-28-49(89)65(99)86(11)51(35-43-22-16-15-17-23-43)64(98)83(8)38-54(91)79-48(27-26-44-33-46(72)56(47(73)34-44)71(76,77)78)62(96)90-39-70(74,75)37-53(90)60(94)81-69(29-20-21-30-69)68(102)88(13)58(45-24-18-19-25-45)67(101)87(12)52(63(97)82(6)7)36-55(92)85(10)50(32-40(2)3)59(93)80-57/h40-53,56-58H,14-39H2,1-13H3,(H,79,91)(H,80,93)(H,81,94)/t41-,42-,44?,46?,47?,48-,49-,50-,51-,52-,53-,56?,57-,58-/m0/s1.

What are the key properties of (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38,38-difluoro-N,N,7,10,17,18,24,28,31-nonamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxospiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-27-carboxamide?

(3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38,38-difluoro-N,N,7,10,17,18,24,28,31-nonamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxospiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-27-carboxamide has a molecular weight of 1457.73 g/mol, XLogP of 5.62, 11 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,27S,30S,36S)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38,38-difluoro-N,N,7,10,17,18,24,28,31-nonamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxospiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-27-carboxamide is sourced from PubChem (CID 176840590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).