(3S,9S,12S,17S,20S,23S,27S,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-20-pentyl-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[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

C73H112ClF3N12O12 — CID 171918108

About (3S,9S,12S,17S,20S,23S,27S,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-20-pentyl-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[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)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-20-pentyl-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[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 171918108) has the molecular formula C73H112ClF3N12O12 and a molecular weight of 1442.22 g/mol. Its IUPAC name is (3S,9S,12S,17S,20S,23S,27S,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-20-pentyl-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[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)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-20-pentyl-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[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: 171918108
• Molecular Formula: C73H112ClF3N12O12
• Molecular Weight: 1442.22 g/mol
• Exact Mass: 1440.82
• IUPAC Name: (3S,9S,12S,17S,20S,23S,27S,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-20-pentyl-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[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: CCCCC[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](C(C)C)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](CC2CCCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O
• InChI: InChI=1S/C73H112ClF3N12O12/c1-13-14-17-27-52-65(95)82(8)47(6)64(94)89-39-33-55(89)68(98)84(10)57(42-48-25-18-15-19-26-48)67(97)81(7)44-59(90)78-53(32-30-49-29-31-50(51(74)41-49)73(75,76)77)66(96)88-38-24-28-54(88)63(93)80-72(34-20-21-35-72)71(101)86(12)61(46(4)5)70(100)85(11)58(69(99)87-36-22-16-23-37-87)43-60(91)83(9)56(40-45(2)3)62(92)79-52/h29,31,41,45-48,52-58,61H,13-28,30,32-40,42-44H2,1-12H3,(H,78,90)(H,79,92)(H,80,93)/t47-,52-,53-,54-,55-,56-,57-,58-,61-/m0/s1
• InChIKey: YYBYHADMLDHNTN-QJGVRAIXSA-N
• XLogP: 6.56
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1442.22
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,17S,20S,23S,27S,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-20-pentyl-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[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)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-20-pentyl-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[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 171918108) is (3S,9S,12S,17S,20S,23S,27S,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-20-pentyl-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[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)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-20-pentyl-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[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)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-20-pentyl-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[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 CCCCC[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](C(C)C)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](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)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-20-pentyl-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[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 YYBYHADMLDHNTN-QJGVRAIXSA-N. The full InChI is InChI=1S/C73H112ClF3N12O12/c1-13-14-17-27-52-65(95)82(8)47(6)64(94)89-39-33-55(89)68(98)84(10)57(42-48-25-18-15-19-26-48)67(97)81(7)44-59(90)78-53(32-30-49-29-31-50(51(74)41-49)73(75,76)77)66(96)88-38-24-28-54(88)63(93)80-72(34-20-21-35-72)71(101)86(12)61(46(4)5)70(100)85(11)58(69(99)87-36-22-16-23-37-87)43-60(91)83(9)56(40-45(2)3)62(92)79-52/h29,31,41,45-48,52-58,61H,13-28,30,32-40,42-44H2,1-12H3,(H,78,90)(H,79,92)(H,80,93)/t47-,52-,53-,54-,55-,56-,57-,58-,61-/m0/s1.

What are the key properties of (3S,9S,12S,17S,20S,23S,27S,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-20-pentyl-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[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)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-20-pentyl-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[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 1442.22 g/mol, XLogP of 6.56, 13 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)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-20-pentyl-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[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 171918108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).