(3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(pyrrolidine-1-carbonyl)-9-[[4-(trifluoromethyl)cyclohexyl]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

C74H115ClF6N12O12 — CID 176840135

About (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(pyrrolidine-1-carbonyl)-9-[[4-(trifluoromethyl)cyclohexyl]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,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(pyrrolidine-1-carbonyl)-9-[[4-(trifluoromethyl)cyclohexyl]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 176840135) has the molecular formula C74H115ClF6N12O12 and a molecular weight of 1514.25 g/mol. Its IUPAC name is (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(pyrrolidine-1-carbonyl)-9-[[4-(trifluoromethyl)cyclohexyl]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,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(pyrrolidine-1-carbonyl)-9-[[4-(trifluoromethyl)cyclohexyl]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: 176840135
• Molecular Formula: C74H115ClF6N12O12
• Molecular Weight: 1514.25 g/mol
• Exact Mass: 1512.84
• IUPAC Name: (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(pyrrolidine-1-carbonyl)-9-[[4-(trifluoromethyl)cyclohexyl]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](CC(C)C)N(C)C(=O)C[C@H](C(=O)N2CCCC2)N(C)C(=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]2CCN2C(=O)[C@H](C)N(C)C1=O
• InChI: InChI=1S/C74H115ClF6N12O12/c1-12-44(4)60-69(103)86(7)45(5)64(98)93-37-31-54(93)67(101)88(9)56(40-47-23-27-49(28-24-47)73(76,77)78)66(100)85(6)42-58(94)82-52(30-26-46-25-29-50(51(75)39-46)74(79,80)81)65(99)92-36-19-22-53(92)63(97)84-72(32-15-16-33-72)71(105)90(11)61(48-20-13-14-21-48)70(104)89(10)57(68(102)91-34-17-18-35-91)41-59(95)87(8)55(38-43(2)3)62(96)83-60/h43-57,60-61H,12-42H2,1-11H3,(H,82,94)(H,83,96)(H,84,97)/t44-,45-,46?,47?,49?,50?,51?,52-,53-,54-,55-,56-,57+,60-,61-/m0/s1
• InChIKey: SPQTVIUXVURTMK-FTSQXBBCSA-N
• XLogP: 7.02
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1514.25
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(pyrrolidine-1-carbonyl)-9-[[4-(trifluoromethyl)cyclohexyl]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,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(pyrrolidine-1-carbonyl)-9-[[4-(trifluoromethyl)cyclohexyl]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 176840135) is (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(pyrrolidine-1-carbonyl)-9-[[4-(trifluoromethyl)cyclohexyl]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,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(pyrrolidine-1-carbonyl)-9-[[4-(trifluoromethyl)cyclohexyl]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,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(pyrrolidine-1-carbonyl)-9-[[4-(trifluoromethyl)cyclohexyl]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](CC(C)C)N(C)C(=O)C[C@H](C(=O)N2CCCC2)N(C)C(=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]2CCN2C(=O)[C@H](C)N(C)C1=O.

What is the InChIKey of (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(pyrrolidine-1-carbonyl)-9-[[4-(trifluoromethyl)cyclohexyl]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 SPQTVIUXVURTMK-FTSQXBBCSA-N. The full InChI is InChI=1S/C74H115ClF6N12O12/c1-12-44(4)60-69(103)86(7)45(5)64(98)93-37-31-54(93)67(101)88(9)56(40-47-23-27-49(28-24-47)73(76,77)78)66(100)85(6)42-58(94)82-52(30-26-46-25-29-50(51(75)39-46)74(79,80)81)65(99)92-36-19-22-53(92)63(97)84-72(32-15-16-33-72)71(105)90(11)61(48-20-13-14-21-48)70(104)89(10)57(68(102)91-34-17-18-35-91)41-59(95)87(8)55(38-43(2)3)62(96)83-60/h43-57,60-61H,12-42H2,1-11H3,(H,82,94)(H,83,96)(H,84,97)/t44-,45-,46?,47?,49?,50?,51?,52-,53-,54-,55-,56-,57+,60-,61-/m0/s1.

What are the key properties of (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(pyrrolidine-1-carbonyl)-9-[[4-(trifluoromethyl)cyclohexyl]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,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(pyrrolidine-1-carbonyl)-9-[[4-(trifluoromethyl)cyclohexyl]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 1514.25 g/mol, XLogP of 7.02, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(pyrrolidine-1-carbonyl)-9-[[4-(trifluoromethyl)cyclohexyl]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 176840135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).