(3S,6R,9S,12S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-6,7,10,18,23,24,27,31-octamethyl-9-[(4-methylphenyl)methyl]spiro[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

C66H93ClF3N11O11 — CID 165085337

About (3S,6R,9S,12S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-6,7,10,18,23,24,27,31-octamethyl-9-[(4-methylphenyl)methyl]spiro[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,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-6,7,10,18,23,24,27,31-octamethyl-9-[(4-methylphenyl)methyl]spiro[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 165085337) has the molecular formula C66H93ClF3N11O11 and a molecular weight of 1308.98 g/mol. Its IUPAC name is (3S,6R,9S,12S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-6,7,10,18,23,24,27,31-octamethyl-9-[(4-methylphenyl)methyl]spiro[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,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-6,7,10,18,23,24,27,31-octamethyl-9-[(4-methylphenyl)methyl]spiro[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: 165085337
• Molecular Formula: C66H93ClF3N11O11
• Molecular Weight: 1308.98 g/mol
• Exact Mass: 1307.67
• IUPAC Name: (3S,6R,9S,12S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-6,7,10,18,23,24,27,31-octamethyl-9-[(4-methylphenyl)methyl]spiro[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(C)cc2)N(C)C(=O)[C@@H]2CCN2C(=O)CN(C)C1=O
• InChI: InChI=1S/C66H93ClF3N11O11/c1-12-39(3)54-63(91)75(7)37-53(83)80-33-29-50(80)61(89)78(10)51(36-44-23-21-38(2)22-24-44)62(90)77(9)42(6)56(84)72-48(28-26-43-25-27-46(47(67)35-43)66(68,69)70)60(88)81-32-17-20-49(81)58(86)74-65(30-15-16-31-65)64(92)79(11)55(45-18-13-14-19-45)59(87)71-40(4)34-52(82)76(8)41(5)57(85)73-54/h21-25,27,35,39-42,45,48-51,54-55H,12-20,26,28-34,36-37H2,1-11H3,(H,71,87)(H,72,84)(H,73,85)(H,74,86)/t39-,40+,41-,42+,48-,49-,50-,51-,54-,55-/m0/s1
• InChIKey: VUSPGHNHGLJZOK-MHLBFIDCSA-N
• XLogP: 4.78
• TPSA: 258.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1308.98
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-6,7,10,18,23,24,27,31-octamethyl-9-[(4-methylphenyl)methyl]spiro[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,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-6,7,10,18,23,24,27,31-octamethyl-9-[(4-methylphenyl)methyl]spiro[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 165085337) is (3S,6R,9S,12S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-6,7,10,18,23,24,27,31-octamethyl-9-[(4-methylphenyl)methyl]spiro[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,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-6,7,10,18,23,24,27,31-octamethyl-9-[(4-methylphenyl)methyl]spiro[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,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-6,7,10,18,23,24,27,31-octamethyl-9-[(4-methylphenyl)methyl]spiro[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(C)cc2)N(C)C(=O)[C@@H]2CCN2C(=O)CN(C)C1=O.

What is the InChIKey of (3S,6R,9S,12S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-6,7,10,18,23,24,27,31-octamethyl-9-[(4-methylphenyl)methyl]spiro[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 VUSPGHNHGLJZOK-MHLBFIDCSA-N. The full InChI is InChI=1S/C66H93ClF3N11O11/c1-12-39(3)54-63(91)75(7)37-53(83)80-33-29-50(80)61(89)78(10)51(36-44-23-21-38(2)22-24-44)62(90)77(9)42(6)56(84)72-48(28-26-43-25-27-46(47(67)35-43)66(68,69)70)60(88)81-32-17-20-49(81)58(86)74-65(30-15-16-31-65)64(92)79(11)55(45-18-13-14-19-45)59(87)71-40(4)34-52(82)76(8)41(5)57(85)73-54/h21-25,27,35,39-42,45,48-51,54-55H,12-20,26,28-34,36-37H2,1-11H3,(H,71,87)(H,72,84)(H,73,85)(H,74,86)/t39-,40+,41-,42+,48-,49-,50-,51-,54-,55-/m0/s1.

What are the key properties of (3S,6R,9S,12S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-6,7,10,18,23,24,27,31-octamethyl-9-[(4-methylphenyl)methyl]spiro[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,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-6,7,10,18,23,24,27,31-octamethyl-9-[(4-methylphenyl)methyl]spiro[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 1308.98 g/mol, XLogP of 4.78, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-6,7,10,18,23,24,27,31-octamethyl-9-[(4-methylphenyl)methyl]spiro[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 165085337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).