(3S,9S,12S,17S,20S,23S,27S,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-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

C73H115ClF6N12O12 — CID 176840097

About (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-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,27S,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-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 176840097) has the molecular formula C73H115ClF6N12O12 and a molecular weight of 1502.24 g/mol. Its IUPAC name is (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-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,27S,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-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: 176840097
• Molecular Formula: C73H115ClF6N12O12
• Molecular Weight: 1502.24 g/mol
• Exact Mass: 1500.84
• IUPAC Name: (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-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]([C@@H](C)CC)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/C73H115ClF6N12O12/c1-14-43(5)59-68(102)85(9)45(7)63(97)92-36-30-53(92)66(100)87(11)55(39-47-22-26-48(27-23-47)72(75,76)77)65(99)84(8)41-57(93)81-51(29-25-46-24-28-49(50(74)38-46)73(78,79)80)64(98)91-35-20-21-52(91)62(96)83-71(31-16-17-32-71)70(104)89(13)60(44(6)15-2)69(103)88(12)56(67(101)90-33-18-19-34-90)40-58(94)86(10)54(37-42(3)4)61(95)82-59/h42-56,59-60H,14-41H2,1-13H3,(H,81,93)(H,82,95)(H,83,96)/t43-,44-,45-,46?,47?,48?,49?,50?,51-,52-,53-,54-,55-,56-,59-,60-/m0/s1
• InChIKey: DWXFQCSRFLFBIO-QJAIJBRTSA-N
• XLogP: 6.88
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1502.24
LogP ≤ 5	6.88
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,27S,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-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,27S,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-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 176840097) is (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-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,27S,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-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,27S,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-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]([C@@H](C)CC)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,27S,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-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 DWXFQCSRFLFBIO-QJAIJBRTSA-N. The full InChI is InChI=1S/C73H115ClF6N12O12/c1-14-43(5)59-68(102)85(9)45(7)63(97)92-36-30-53(92)66(100)87(11)55(39-47-22-26-48(27-23-47)72(75,76)77)65(99)84(8)41-57(93)81-51(29-25-46-24-28-49(50(74)38-46)73(78,79)80)64(98)91-35-20-21-52(91)62(96)83-71(31-16-17-32-71)70(104)89(13)60(44(6)15-2)69(103)88(12)56(67(101)90-33-18-19-34-90)40-58(94)86(10)54(37-42(3)4)61(95)82-59/h42-56,59-60H,14-41H2,1-13H3,(H,81,93)(H,82,95)(H,83,96)/t43-,44-,45-,46?,47?,48?,49?,50?,51-,52-,53-,54-,55-,56-,59-,60-/m0/s1.

What are the key properties of (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-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,27S,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-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 1502.24 g/mol, XLogP of 6.88, 12 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,27S,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-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 176840097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).