(3S,9S,15S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,25,28,32-hexamethyl-24-(2-methylpropyl)-31-propan-2-ylspiro[1,4,7,10,13,19,22,25,29,32,35-undecazatricyclo[35.3.0.015,19]tetracontane-34,1'-cyclopentane]-2,5,8,11,14,20,23,26,30,33,36-undecone

C66H101ClF3N11O11 — CID 164851495

About (3S,9S,15S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,25,28,32-hexamethyl-24-(2-methylpropyl)-31-propan-2-ylspiro[1,4,7,10,13,19,22,25,29,32,35-undecazatricyclo[35.3.0.015,19]tetracontane-34,1'-cyclopentane]-2,5,8,11,14,20,23,26,30,33,36-undecone

(3S,9S,15S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,25,28,32-hexamethyl-24-(2-methylpropyl)-31-propan-2-ylspiro[1,4,7,10,13,19,22,25,29,32,35-undecazatricyclo[35.3.0.015,19]tetracontane-34,1'-cyclopentane]-2,5,8,11,14,20,23,26,30,33,36-undecone (PubChem CID 164851495) has the molecular formula C66H101ClF3N11O11 and a molecular weight of 1317.05 g/mol. Its IUPAC name is (3S,9S,15S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,25,28,32-hexamethyl-24-(2-methylpropyl)-31-propan-2-ylspiro[1,4,7,10,13,19,22,25,29,32,35-undecazatricyclo[35.3.0.015,19]tetracontane-34,1'-cyclopentane]-2,5,8,11,14,20,23,26,30,33,36-undecone.

Molecular Properties

• Compound Name: (3S,9S,15S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,25,28,32-hexamethyl-24-(2-methylpropyl)-31-propan-2-ylspiro[1,4,7,10,13,19,22,25,29,32,35-undecazatricyclo[35.3.0.015,19]tetracontane-34,1'-cyclopentane]-2,5,8,11,14,20,23,26,30,33,36-undecone
• PubChem CID: 164851495
• Molecular Formula: C66H101ClF3N11O11
• Molecular Weight: 1317.05 g/mol
• Exact Mass: 1315.73
• IUPAC Name: (3S,9S,15S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,25,28,32-hexamethyl-24-(2-methylpropyl)-31-propan-2-ylspiro[1,4,7,10,13,19,22,25,29,32,35-undecazatricyclo[35.3.0.015,19]tetracontane-34,1'-cyclopentane]-2,5,8,11,14,20,23,26,30,33,36-undecone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C)NC(=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)CN(C)C(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C66H101ClF3N11O11/c1-13-41(6)55-63(91)81-32-20-24-49(81)61(89)76(9)38-54(84)78(11)51(36-43-21-15-14-16-22-43)62(90)75(8)37-52(82)72-47(28-26-44-25-27-45(46(67)35-44)66(68,69)70)60(88)80-31-19-23-48(80)58(86)74-65(29-17-18-30-65)64(92)79(12)56(40(4)5)59(87)71-42(7)34-53(83)77(10)50(33-39(2)3)57(85)73-55/h25,27,35,39-43,47-51,55-56H,13-24,26,28-34,36-38H2,1-12H3,(H,71,87)(H,72,82)(H,73,85)(H,74,86)/t41-,42+,47-,48-,49-,50-,51-,55-,56-/m0/s1
• InChIKey: POQWMEDKWKBPJP-RSRCUVPMSA-N
• XLogP: 5.70
• TPSA: 258.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1317.05
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S,9S,15S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,25,28,32-hexamethyl-24-(2-methylpropyl)-31-propan-2-ylspiro[1,4,7,10,13,19,22,25,29,32,35-undecazatricyclo[35.3.0.015,19]tetracontane-34,1'-cyclopentane]-2,5,8,11,14,20,23,26,30,33,36-undecone?

The IUPAC name of (3S,9S,15S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,25,28,32-hexamethyl-24-(2-methylpropyl)-31-propan-2-ylspiro[1,4,7,10,13,19,22,25,29,32,35-undecazatricyclo[35.3.0.015,19]tetracontane-34,1'-cyclopentane]-2,5,8,11,14,20,23,26,30,33,36-undecone (CID 164851495) is (3S,9S,15S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,25,28,32-hexamethyl-24-(2-methylpropyl)-31-propan-2-ylspiro[1,4,7,10,13,19,22,25,29,32,35-undecazatricyclo[35.3.0.015,19]tetracontane-34,1'-cyclopentane]-2,5,8,11,14,20,23,26,30,33,36-undecone.

What is the SMILES notation for (3S,9S,15S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,25,28,32-hexamethyl-24-(2-methylpropyl)-31-propan-2-ylspiro[1,4,7,10,13,19,22,25,29,32,35-undecazatricyclo[35.3.0.015,19]tetracontane-34,1'-cyclopentane]-2,5,8,11,14,20,23,26,30,33,36-undecone?

The canonical SMILES for (3S,9S,15S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,25,28,32-hexamethyl-24-(2-methylpropyl)-31-propan-2-ylspiro[1,4,7,10,13,19,22,25,29,32,35-undecazatricyclo[35.3.0.015,19]tetracontane-34,1'-cyclopentane]-2,5,8,11,14,20,23,26,30,33,36-undecone is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C)NC(=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)CN(C)C(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of (3S,9S,15S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,25,28,32-hexamethyl-24-(2-methylpropyl)-31-propan-2-ylspiro[1,4,7,10,13,19,22,25,29,32,35-undecazatricyclo[35.3.0.015,19]tetracontane-34,1'-cyclopentane]-2,5,8,11,14,20,23,26,30,33,36-undecone?

The InChIKey is POQWMEDKWKBPJP-RSRCUVPMSA-N. The full InChI is InChI=1S/C66H101ClF3N11O11/c1-13-41(6)55-63(91)81-32-20-24-49(81)61(89)76(9)38-54(84)78(11)51(36-43-21-15-14-16-22-43)62(90)75(8)37-52(82)72-47(28-26-44-25-27-45(46(67)35-44)66(68,69)70)60(88)80-31-19-23-48(80)58(86)74-65(29-17-18-30-65)64(92)79(12)56(40(4)5)59(87)71-42(7)34-53(83)77(10)50(33-39(2)3)57(85)73-55/h25,27,35,39-43,47-51,55-56H,13-24,26,28-34,36-38H2,1-12H3,(H,71,87)(H,72,82)(H,73,85)(H,74,86)/t41-,42+,47-,48-,49-,50-,51-,55-,56-/m0/s1.

What are the key properties of (3S,9S,15S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,25,28,32-hexamethyl-24-(2-methylpropyl)-31-propan-2-ylspiro[1,4,7,10,13,19,22,25,29,32,35-undecazatricyclo[35.3.0.015,19]tetracontane-34,1'-cyclopentane]-2,5,8,11,14,20,23,26,30,33,36-undecone?

(3S,9S,15S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,25,28,32-hexamethyl-24-(2-methylpropyl)-31-propan-2-ylspiro[1,4,7,10,13,19,22,25,29,32,35-undecazatricyclo[35.3.0.015,19]tetracontane-34,1'-cyclopentane]-2,5,8,11,14,20,23,26,30,33,36-undecone has a molecular weight of 1317.05 g/mol, XLogP of 5.70, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,15S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,25,28,32-hexamethyl-24-(2-methylpropyl)-31-propan-2-ylspiro[1,4,7,10,13,19,22,25,29,32,35-undecazatricyclo[35.3.0.015,19]tetracontane-34,1'-cyclopentane]-2,5,8,11,14,20,23,26,30,33,36-undecone is sourced from PubChem (CID 164851495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).