(3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-cyclobutyl-30-cyclopentyl-7,10,17,18,24,31-hexamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-28-propylspiro[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

C73H110ClF3N12O12 — CID 171917204

About (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-cyclobutyl-30-cyclopentyl-7,10,17,18,24,31-hexamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-28-propylspiro[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-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-cyclobutyl-30-cyclopentyl-7,10,17,18,24,31-hexamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-28-propylspiro[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 171917204) has the molecular formula C73H110ClF3N12O12 and a molecular weight of 1440.20 g/mol. Its IUPAC name is (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-cyclobutyl-30-cyclopentyl-7,10,17,18,24,31-hexamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-28-propylspiro[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-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-cyclobutyl-30-cyclopentyl-7,10,17,18,24,31-hexamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-28-propylspiro[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: 171917204
• Molecular Formula: C73H110ClF3N12O12
• Molecular Weight: 1440.20 g/mol
• Exact Mass: 1438.80
• IUPAC Name: (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-cyclobutyl-30-cyclopentyl-7,10,17,18,24,31-hexamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-28-propylspiro[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: CCCN1C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](C2CCC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@H]1C(=O)N1CCCCC1
• InChI: InChI=1S/C73H110ClF3N12O12/c1-12-35-87-56(67(97)86-36-19-14-20-37-86)42-58(91)83(9)55(40-44(3)4)62(92)79-59(45(5)13-2)68(98)82(8)46(6)64(94)89-39-32-54(89)66(96)84(10)60(49-25-21-26-49)69(99)81(7)43-57(90)78-52(31-29-47-28-30-50(51(74)41-47)73(75,76)77)65(95)88-38-22-27-53(88)63(93)80-72(33-17-18-34-72)71(101)85(11)61(70(87)100)48-23-15-16-24-48/h28,30,41,44-46,48-49,52-56,59-61H,12-27,29,31-40,42-43H2,1-11H3,(H,78,90)(H,79,92)(H,80,93)/t45-,46-,52-,53-,54-,55-,56-,59-,60-,61-/m0/s1
• InChIKey: NYAYSZFJNODAFY-KRRHCFAUSA-N
• XLogP: 6.17
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1440.20
LogP ≤ 5	6.17
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]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-cyclobutyl-30-cyclopentyl-7,10,17,18,24,31-hexamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-28-propylspiro[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-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-cyclobutyl-30-cyclopentyl-7,10,17,18,24,31-hexamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-28-propylspiro[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 171917204) is (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-cyclobutyl-30-cyclopentyl-7,10,17,18,24,31-hexamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-28-propylspiro[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-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-cyclobutyl-30-cyclopentyl-7,10,17,18,24,31-hexamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-28-propylspiro[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-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-cyclobutyl-30-cyclopentyl-7,10,17,18,24,31-hexamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-28-propylspiro[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 CCCN1C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](C2CCC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@H]1C(=O)N1CCCCC1.

What is the InChIKey of (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-cyclobutyl-30-cyclopentyl-7,10,17,18,24,31-hexamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-28-propylspiro[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 NYAYSZFJNODAFY-KRRHCFAUSA-N. The full InChI is InChI=1S/C73H110ClF3N12O12/c1-12-35-87-56(67(97)86-36-19-14-20-37-86)42-58(91)83(9)55(40-44(3)4)62(92)79-59(45(5)13-2)68(98)82(8)46(6)64(94)89-39-32-54(89)66(96)84(10)60(49-25-21-26-49)69(99)81(7)43-57(90)78-52(31-29-47-28-30-50(51(74)41-47)73(75,76)77)65(95)88-38-22-27-53(88)63(93)80-72(33-17-18-34-72)71(101)85(11)61(70(87)100)48-23-15-16-24-48/h28,30,41,44-46,48-49,52-56,59-61H,12-27,29,31-40,42-43H2,1-11H3,(H,78,90)(H,79,92)(H,80,93)/t45-,46-,52-,53-,54-,55-,56-,59-,60-,61-/m0/s1.

What are the key properties of (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-cyclobutyl-30-cyclopentyl-7,10,17,18,24,31-hexamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-28-propylspiro[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-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-cyclobutyl-30-cyclopentyl-7,10,17,18,24,31-hexamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-28-propylspiro[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 1440.20 g/mol, XLogP of 6.17, 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-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-cyclobutyl-30-cyclopentyl-7,10,17,18,24,31-hexamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-28-propylspiro[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 171917204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).