(3S,6R,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-9-[(3,4-difluorocyclohexyl)methyl]-6,7,17,18,23,24,27,31-octamethylspiro[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

C65H101ClF5N11O11 — CID 176840350

About (3S,6R,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-9-[(3,4-difluorocyclohexyl)methyl]-6,7,17,18,23,24,27,31-octamethylspiro[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,6R,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-9-[(3,4-difluorocyclohexyl)methyl]-6,7,17,18,23,24,27,31-octamethylspiro[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 176840350) has the molecular formula C65H101ClF5N11O11 and a molecular weight of 1343.03 g/mol. Its IUPAC name is (3S,6R,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-9-[(3,4-difluorocyclohexyl)methyl]-6,7,17,18,23,24,27,31-octamethylspiro[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,6R,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-9-[(3,4-difluorocyclohexyl)methyl]-6,7,17,18,23,24,27,31-octamethylspiro[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: 176840350
• Molecular Formula: C65H101ClF5N11O11
• Molecular Weight: 1343.03 g/mol
• Exact Mass: 1341.73
• IUPAC Name: (3S,6R,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-9-[(3,4-difluorocyclohexyl)methyl]-6,7,17,18,23,24,27,31-octamethylspiro[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](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)[C@@H](C)N(C)C(=O)[C@H](CC2CCC(F)C(F)C2)NC(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O
• InChI: InChI=1S/C65H101ClF5N11O11/c1-11-35(2)52-62(92)79(9)39(6)59(89)82-30-26-50(82)56(86)74-48(34-41-21-24-45(67)46(68)33-41)60(90)78(8)38(5)54(84)73-47(25-22-40-20-23-43(44(66)32-40)65(69,70)71)61(91)81-29-16-19-49(81)57(87)76-64(27-14-15-28-64)63(93)80(10)53(42-17-12-13-18-42)58(88)72-36(3)31-51(83)77(7)37(4)55(85)75-52/h35-50,52-53H,11-34H2,1-10H3,(H,72,88)(H,73,84)(H,74,86)(H,75,85)(H,76,87)/t35-,36+,37-,38+,39-,40?,41?,43?,44?,45?,46?,47-,48-,49-,50-,52-,53-/m0/s1
• InChIKey: NQEIYVXRUIVQBS-JSKLWCARSA-N
• XLogP: 5.21
• TPSA: 267.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1343.03
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	5
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,6R,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-9-[(3,4-difluorocyclohexyl)methyl]-6,7,17,18,23,24,27,31-octamethylspiro[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,6R,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-9-[(3,4-difluorocyclohexyl)methyl]-6,7,17,18,23,24,27,31-octamethylspiro[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 176840350) is (3S,6R,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-9-[(3,4-difluorocyclohexyl)methyl]-6,7,17,18,23,24,27,31-octamethylspiro[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,6R,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-9-[(3,4-difluorocyclohexyl)methyl]-6,7,17,18,23,24,27,31-octamethylspiro[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,6R,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-9-[(3,4-difluorocyclohexyl)methyl]-6,7,17,18,23,24,27,31-octamethylspiro[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](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)[C@@H](C)N(C)C(=O)[C@H](CC2CCC(F)C(F)C2)NC(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O.

What is the InChIKey of (3S,6R,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-9-[(3,4-difluorocyclohexyl)methyl]-6,7,17,18,23,24,27,31-octamethylspiro[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 NQEIYVXRUIVQBS-JSKLWCARSA-N. The full InChI is InChI=1S/C65H101ClF5N11O11/c1-11-35(2)52-62(92)79(9)39(6)59(89)82-30-26-50(82)56(86)74-48(34-41-21-24-45(67)46(68)33-41)60(90)78(8)38(5)54(84)73-47(25-22-40-20-23-43(44(66)32-40)65(69,70)71)61(91)81-29-16-19-49(81)57(87)76-64(27-14-15-28-64)63(93)80(10)53(42-17-12-13-18-42)58(88)72-36(3)31-51(83)77(7)37(4)55(85)75-52/h35-50,52-53H,11-34H2,1-10H3,(H,72,88)(H,73,84)(H,74,86)(H,75,85)(H,76,87)/t35-,36+,37-,38+,39-,40?,41?,43?,44?,45?,46?,47-,48-,49-,50-,52-,53-/m0/s1.

What are the key properties of (3S,6R,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-9-[(3,4-difluorocyclohexyl)methyl]-6,7,17,18,23,24,27,31-octamethylspiro[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,6R,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-9-[(3,4-difluorocyclohexyl)methyl]-6,7,17,18,23,24,27,31-octamethylspiro[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 1343.03 g/mol, XLogP of 5.21, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-9-[(3,4-difluorocyclohexyl)methyl]-6,7,17,18,23,24,27,31-octamethylspiro[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 176840350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).