(3S,9S,12S,17S,20S,23S,27S,30S,36S)-20,30-bis[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(pyrrolidine-1-carbonyl)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

C72H116F4N12O12 — CID 176838699

About (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20,30-bis[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(pyrrolidine-1-carbonyl)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,27S,30S,36S)-20,30-bis[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(pyrrolidine-1-carbonyl)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 176838699) has the molecular formula C72H116F4N12O12 and a molecular weight of 1417.78 g/mol. Its IUPAC name is (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20,30-bis[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(pyrrolidine-1-carbonyl)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,27S,30S,36S)-20,30-bis[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(pyrrolidine-1-carbonyl)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: 176838699
• Molecular Formula: C72H116F4N12O12
• Molecular Weight: 1417.78 g/mol
• Exact Mass: 1416.88
• IUPAC Name: (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20,30-bis[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(pyrrolidine-1-carbonyl)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: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCC2)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC2CCC(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/C72H116F4N12O12/c1-14-44(5)59-68(98)81(9)46(7)63(93)88-37-31-53(88)66(96)83(11)55(40-47-24-17-16-18-25-47)65(95)80(8)42-57(89)77-51(30-28-48-27-29-49(50(73)39-48)72(74,75)76)64(94)87-36-23-26-52(87)62(92)79-71(32-19-20-33-71)70(100)85(13)60(45(6)15-2)69(99)84(12)56(67(97)86-34-21-22-35-86)41-58(90)82(10)54(38-43(3)4)61(91)78-59/h43-56,59-60H,14-42H2,1-13H3,(H,77,89)(H,78,91)(H,79,92)/t44-,45-,46-,48?,49?,50?,51-,52-,53-,54-,55-,56-,59-,60-/m0/s1
• InChIKey: HSBZAWADPXGTEG-KBRBBENJSA-N
• XLogP: 5.82
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1417.78
LogP ≤ 5	5.82
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)-20,30-bis[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(pyrrolidine-1-carbonyl)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,27S,30S,36S)-20,30-bis[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(pyrrolidine-1-carbonyl)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 176838699) is (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20,30-bis[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(pyrrolidine-1-carbonyl)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,27S,30S,36S)-20,30-bis[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(pyrrolidine-1-carbonyl)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,27S,30S,36S)-20,30-bis[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(pyrrolidine-1-carbonyl)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 CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCC2)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC2CCC(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)-20,30-bis[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(pyrrolidine-1-carbonyl)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 HSBZAWADPXGTEG-KBRBBENJSA-N. The full InChI is InChI=1S/C72H116F4N12O12/c1-14-44(5)59-68(98)81(9)46(7)63(93)88-37-31-53(88)66(96)83(11)55(40-47-24-17-16-18-25-47)65(95)80(8)42-57(89)77-51(30-28-48-27-29-49(50(73)39-48)72(74,75)76)64(94)87-36-23-26-52(87)62(92)79-71(32-19-20-33-71)70(100)85(13)60(45(6)15-2)69(99)84(12)56(67(97)86-34-21-22-35-86)41-58(90)82(10)54(38-43(3)4)61(91)78-59/h43-56,59-60H,14-42H2,1-13H3,(H,77,89)(H,78,91)(H,79,92)/t44-,45-,46-,48?,49?,50?,51-,52-,53-,54-,55-,56-,59-,60-/m0/s1.

What are the key properties of (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20,30-bis[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(pyrrolidine-1-carbonyl)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,27S,30S,36S)-20,30-bis[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(pyrrolidine-1-carbonyl)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 1417.78 g/mol, XLogP of 5.82, 12 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)-20,30-bis[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(pyrrolidine-1-carbonyl)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 176838699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).