(3S,9S,12S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-31-cyclopentyl-7,10,19,24,25,28,32-heptamethyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,25,29,32,35-undecazatricyclo[35.3.0.012,16]tetracontane-34,1'-cyclopentane]-2,5,8,11,17,20,23,26,30,33,36-undecone

C66H102ClF6N11O11 — CID 176840170

About (3S,9S,12S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-31-cyclopentyl-7,10,19,24,25,28,32-heptamethyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,25,29,32,35-undecazatricyclo[35.3.0.012,16]tetracontane-34,1'-cyclopentane]-2,5,8,11,17,20,23,26,30,33,36-undecone

(3S,9S,12S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-31-cyclopentyl-7,10,19,24,25,28,32-heptamethyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,25,29,32,35-undecazatricyclo[35.3.0.012,16]tetracontane-34,1'-cyclopentane]-2,5,8,11,17,20,23,26,30,33,36-undecone (PubChem CID 176840170) has the molecular formula C66H102ClF6N11O11 and a molecular weight of 1375.05 g/mol. Its IUPAC name is (3S,9S,12S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-31-cyclopentyl-7,10,19,24,25,28,32-heptamethyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,25,29,32,35-undecazatricyclo[35.3.0.012,16]tetracontane-34,1'-cyclopentane]-2,5,8,11,17,20,23,26,30,33,36-undecone.

Molecular Properties

• Compound Name: (3S,9S,12S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-31-cyclopentyl-7,10,19,24,25,28,32-heptamethyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,25,29,32,35-undecazatricyclo[35.3.0.012,16]tetracontane-34,1'-cyclopentane]-2,5,8,11,17,20,23,26,30,33,36-undecone
• PubChem CID: 176840170
• Molecular Formula: C66H102ClF6N11O11
• Molecular Weight: 1375.05 g/mol
• Exact Mass: 1373.74
• IUPAC Name: (3S,9S,12S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-31-cyclopentyl-7,10,19,24,25,28,32-heptamethyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,25,29,32,35-undecazatricyclo[35.3.0.012,16]tetracontane-34,1'-cyclopentane]-2,5,8,11,17,20,23,26,30,33,36-undecone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C)NC(=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](CC2CCC(C(F)(F)F)CC2)N(C)C(=O)[C@@H]2CCCN2C(=O)CN(C)C1=O
• InChI: InChI=1S/C66H102ClF6N11O11/c1-10-38(2)54-62(94)79(6)37-53(87)83-31-16-20-49(83)61(93)81(8)50(35-42-21-25-44(26-22-42)65(68,69)70)60(92)78(5)36-51(85)75-47(28-24-41-23-27-45(46(67)34-41)66(71,72)73)59(91)84-32-15-19-48(84)57(89)77-64(29-13-14-30-64)63(95)82(9)55(43-17-11-12-18-43)58(90)74-39(3)33-52(86)80(7)40(4)56(88)76-54/h38-50,54-55H,10-37H2,1-9H3,(H,74,90)(H,75,85)(H,76,88)(H,77,89)/t38-,39+,40-,41?,42?,44?,45?,46?,47-,48-,49-,50-,54-,55-/m0/s1
• InChIKey: WQWFEXAZVRGQFP-OCPRNVCPSA-N
• XLogP: 6.05
• TPSA: 258.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1375.05
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-31-cyclopentyl-7,10,19,24,25,28,32-heptamethyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,25,29,32,35-undecazatricyclo[35.3.0.012,16]tetracontane-34,1'-cyclopentane]-2,5,8,11,17,20,23,26,30,33,36-undecone?

The IUPAC name of (3S,9S,12S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-31-cyclopentyl-7,10,19,24,25,28,32-heptamethyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,25,29,32,35-undecazatricyclo[35.3.0.012,16]tetracontane-34,1'-cyclopentane]-2,5,8,11,17,20,23,26,30,33,36-undecone (CID 176840170) is (3S,9S,12S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-31-cyclopentyl-7,10,19,24,25,28,32-heptamethyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,25,29,32,35-undecazatricyclo[35.3.0.012,16]tetracontane-34,1'-cyclopentane]-2,5,8,11,17,20,23,26,30,33,36-undecone.

What is the SMILES notation for (3S,9S,12S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-31-cyclopentyl-7,10,19,24,25,28,32-heptamethyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,25,29,32,35-undecazatricyclo[35.3.0.012,16]tetracontane-34,1'-cyclopentane]-2,5,8,11,17,20,23,26,30,33,36-undecone?

The canonical SMILES for (3S,9S,12S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-31-cyclopentyl-7,10,19,24,25,28,32-heptamethyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,25,29,32,35-undecazatricyclo[35.3.0.012,16]tetracontane-34,1'-cyclopentane]-2,5,8,11,17,20,23,26,30,33,36-undecone is CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C)NC(=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](CC2CCC(C(F)(F)F)CC2)N(C)C(=O)[C@@H]2CCCN2C(=O)CN(C)C1=O.

What is the InChIKey of (3S,9S,12S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-31-cyclopentyl-7,10,19,24,25,28,32-heptamethyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,25,29,32,35-undecazatricyclo[35.3.0.012,16]tetracontane-34,1'-cyclopentane]-2,5,8,11,17,20,23,26,30,33,36-undecone?

The InChIKey is WQWFEXAZVRGQFP-OCPRNVCPSA-N. The full InChI is InChI=1S/C66H102ClF6N11O11/c1-10-38(2)54-62(94)79(6)37-53(87)83-31-16-20-49(83)61(93)81(8)50(35-42-21-25-44(26-22-42)65(68,69)70)60(92)78(5)36-51(85)75-47(28-24-41-23-27-45(46(67)34-41)66(71,72)73)59(91)84-32-15-19-48(84)57(89)77-64(29-13-14-30-64)63(95)82(9)55(43-17-11-12-18-43)58(90)74-39(3)33-52(86)80(7)40(4)56(88)76-54/h38-50,54-55H,10-37H2,1-9H3,(H,74,90)(H,75,85)(H,76,88)(H,77,89)/t38-,39+,40-,41?,42?,44?,45?,46?,47-,48-,49-,50-,54-,55-/m0/s1.

What are the key properties of (3S,9S,12S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-31-cyclopentyl-7,10,19,24,25,28,32-heptamethyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,25,29,32,35-undecazatricyclo[35.3.0.012,16]tetracontane-34,1'-cyclopentane]-2,5,8,11,17,20,23,26,30,33,36-undecone?

(3S,9S,12S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-31-cyclopentyl-7,10,19,24,25,28,32-heptamethyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,25,29,32,35-undecazatricyclo[35.3.0.012,16]tetracontane-34,1'-cyclopentane]-2,5,8,11,17,20,23,26,30,33,36-undecone has a molecular weight of 1375.05 g/mol, XLogP of 6.05, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-31-cyclopentyl-7,10,19,24,25,28,32-heptamethyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,25,29,32,35-undecazatricyclo[35.3.0.012,16]tetracontane-34,1'-cyclopentane]-2,5,8,11,17,20,23,26,30,33,36-undecone is sourced from PubChem (CID 176840170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).