(3S,9S,12S,17S,20S,23S,27R,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-20-cyclopentyl-7,10,17,18,24,27,31-heptamethyl-23-(2-methylpropyl)-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

C67H101ClF3N11O11 — CID 171917502

About (3S,9S,12S,17S,20S,23S,27R,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-20-cyclopentyl-7,10,17,18,24,27,31-heptamethyl-23-(2-methylpropyl)-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,27R,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-20-cyclopentyl-7,10,17,18,24,27,31-heptamethyl-23-(2-methylpropyl)-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 171917502) has the molecular formula C67H101ClF3N11O11 and a molecular weight of 1329.06 g/mol. Its IUPAC name is (3S,9S,12S,17S,20S,23S,27R,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-20-cyclopentyl-7,10,17,18,24,27,31-heptamethyl-23-(2-methylpropyl)-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,27R,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-20-cyclopentyl-7,10,17,18,24,27,31-heptamethyl-23-(2-methylpropyl)-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: 171917502
• Molecular Formula: C67H101ClF3N11O11
• Molecular Weight: 1329.06 g/mol
• Exact Mass: 1327.73
• IUPAC Name: (3S,9S,12S,17S,20S,23S,27R,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-20-cyclopentyl-7,10,17,18,24,27,31-heptamethyl-23-(2-methylpropyl)-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: CC(C)C[C@H]1C(=O)N[C@@H](C2CCCC2)C(=O)N(C)[C@@H](C)C(=O)N2CC[C@H]2C(=O)N(C)[C@@H](CC2CCCCC2)C(=O)N(C)CC(=O)N[C@@H](CCc2ccc(C(F)(F)F)c(Cl)c2)C(=O)N2CCC[C@H]2C(=O)NC2(CCCC2)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@H](C)CC(=O)N1C
• InChI: InChI=1S/C67H101ClF3N11O11/c1-39(2)34-51-57(85)74-55(45-22-15-16-23-45)64(92)77(8)42(6)60(88)82-33-29-50(82)63(91)79(10)52(37-43-20-13-12-14-21-43)62(90)76(7)38-53(83)73-48(28-26-44-25-27-46(47(68)36-44)67(69,70)71)61(89)81-32-19-24-49(81)58(86)75-66(30-17-18-31-66)65(93)80(11)56(40(3)4)59(87)72-41(5)35-54(84)78(51)9/h25,27,36,39-43,45,48-52,55-56H,12-24,26,28-35,37-38H2,1-11H3,(H,72,87)(H,73,83)(H,74,85)(H,75,86)/t41-,42+,48+,49+,50+,51+,52+,55+,56+/m1/s1
• InChIKey: MJJPMMYSGDCRRK-RODJOODESA-N
• XLogP: 5.84
• TPSA: 258.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1329.06
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,17S,20S,23S,27R,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-20-cyclopentyl-7,10,17,18,24,27,31-heptamethyl-23-(2-methylpropyl)-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,27R,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-20-cyclopentyl-7,10,17,18,24,27,31-heptamethyl-23-(2-methylpropyl)-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 171917502) is (3S,9S,12S,17S,20S,23S,27R,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-20-cyclopentyl-7,10,17,18,24,27,31-heptamethyl-23-(2-methylpropyl)-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,27R,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-20-cyclopentyl-7,10,17,18,24,27,31-heptamethyl-23-(2-methylpropyl)-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,27R,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-20-cyclopentyl-7,10,17,18,24,27,31-heptamethyl-23-(2-methylpropyl)-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 CC(C)C[C@H]1C(=O)N[C@@H](C2CCCC2)C(=O)N(C)[C@@H](C)C(=O)N2CC[C@H]2C(=O)N(C)[C@@H](CC2CCCCC2)C(=O)N(C)CC(=O)N[C@@H](CCc2ccc(C(F)(F)F)c(Cl)c2)C(=O)N2CCC[C@H]2C(=O)NC2(CCCC2)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@H](C)CC(=O)N1C.

What is the InChIKey of (3S,9S,12S,17S,20S,23S,27R,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-20-cyclopentyl-7,10,17,18,24,27,31-heptamethyl-23-(2-methylpropyl)-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 MJJPMMYSGDCRRK-RODJOODESA-N. The full InChI is InChI=1S/C67H101ClF3N11O11/c1-39(2)34-51-57(85)74-55(45-22-15-16-23-45)64(92)77(8)42(6)60(88)82-33-29-50(82)63(91)79(10)52(37-43-20-13-12-14-21-43)62(90)76(7)38-53(83)73-48(28-26-44-25-27-46(47(68)36-44)67(69,70)71)61(89)81-32-19-24-49(81)58(86)75-66(30-17-18-31-66)65(93)80(11)56(40(3)4)59(87)72-41(5)35-54(84)78(51)9/h25,27,36,39-43,45,48-52,55-56H,12-24,26,28-35,37-38H2,1-11H3,(H,72,87)(H,73,83)(H,74,85)(H,75,86)/t41-,42+,48+,49+,50+,51+,52+,55+,56+/m1/s1.

What are the key properties of (3S,9S,12S,17S,20S,23S,27R,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-20-cyclopentyl-7,10,17,18,24,27,31-heptamethyl-23-(2-methylpropyl)-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,27R,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-20-cyclopentyl-7,10,17,18,24,27,31-heptamethyl-23-(2-methylpropyl)-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 1329.06 g/mol, XLogP of 5.84, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,17S,20S,23S,27R,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-20-cyclopentyl-7,10,17,18,24,27,31-heptamethyl-23-(2-methylpropyl)-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 171917502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).