(2S,8S,12R,14S,20S,23R,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-23,27-diethyl-4,19,22,26,32,35-hexamethyl-20-pentan-3-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone

C72H113F8N11O12 — CID 177257931

About (2S,8S,12R,14S,20S,23R,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-23,27-diethyl-4,19,22,26,32,35-hexamethyl-20-pentan-3-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone

(2S,8S,12R,14S,20S,23R,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-23,27-diethyl-4,19,22,26,32,35-hexamethyl-20-pentan-3-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone (PubChem CID 177257931) has the molecular formula C72H113F8N11O12 and a molecular weight of 1476.74 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23R,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-23,27-diethyl-4,19,22,26,32,35-hexamethyl-20-pentan-3-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone.

Molecular Properties

• Compound Name: (2S,8S,12R,14S,20S,23R,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-23,27-diethyl-4,19,22,26,32,35-hexamethyl-20-pentan-3-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone
• PubChem CID: 177257931
• Molecular Formula: C72H113F8N11O12
• Molecular Weight: 1476.74 g/mol
• Exact Mass: 1475.84
• IUPAC Name: (2S,8S,12R,14S,20S,23R,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-23,27-diethyl-4,19,22,26,32,35-hexamethyl-20-pentan-3-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone
• SMILES: CCO[C@@H]1C[C@H]2C(=O)NC3(CCC3)C(=O)N(C)[C@@H](C(CC)CC)C(=O)N(C)[C@H](CC)CC(=O)N(C)[C@@H](CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)[C@H]3C/C=C\CCN(C3=O)[C@@H](CC3CCC(C(F)(F)F)CC3)C(=O)N(C)CC(=O)N[C@@H](CCC3CC(F)C(C(F)(F)F)C(F)C3)C(=O)N2C1
• InChI: InChI=1S/C72H113F8N11O12/c1-14-42(7)60-67(100)85(9)41-58(94)88(12)53-24-21-20-22-33-90(66(53)99)55(36-43-25-28-46(29-26-43)71(75,76)77)65(98)84(8)40-56(92)81-51(30-27-44-34-49(73)59(50(74)35-44)72(78,79)80)64(97)91-39-48(103-19-6)38-54(91)63(96)83-70(31-23-32-70)69(102)89(13)61(45(15-2)16-3)68(101)86(10)47(17-4)37-57(93)87(11)52(18-5)62(95)82-60/h20-21,42-55,59-61H,14-19,22-41H2,1-13H3,(H,81,92)(H,82,95)(H,83,96)/b21-20-/t42-,43?,44?,46?,47+,48+,49?,50?,51-,52-,53-,54-,55-,59?,60-,61-/m0/s1
• InChIKey: IJAVINYXNYDLNX-UCJMGHCKSA-N
• XLogP: 7.28
• TPSA: 259.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1476.74
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,8S,12R,14S,20S,23R,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-23,27-diethyl-4,19,22,26,32,35-hexamethyl-20-pentan-3-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone?

The IUPAC name of (2S,8S,12R,14S,20S,23R,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-23,27-diethyl-4,19,22,26,32,35-hexamethyl-20-pentan-3-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone (CID 177257931) is (2S,8S,12R,14S,20S,23R,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-23,27-diethyl-4,19,22,26,32,35-hexamethyl-20-pentan-3-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone.

What is the SMILES notation for (2S,8S,12R,14S,20S,23R,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-23,27-diethyl-4,19,22,26,32,35-hexamethyl-20-pentan-3-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone?

The canonical SMILES for (2S,8S,12R,14S,20S,23R,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-23,27-diethyl-4,19,22,26,32,35-hexamethyl-20-pentan-3-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone is CCO[C@@H]1C[C@H]2C(=O)NC3(CCC3)C(=O)N(C)[C@@H](C(CC)CC)C(=O)N(C)[C@H](CC)CC(=O)N(C)[C@@H](CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)[C@H]3C/C=C\CCN(C3=O)[C@@H](CC3CCC(C(F)(F)F)CC3)C(=O)N(C)CC(=O)N[C@@H](CCC3CC(F)C(C(F)(F)F)C(F)C3)C(=O)N2C1.

What is the InChIKey of (2S,8S,12R,14S,20S,23R,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-23,27-diethyl-4,19,22,26,32,35-hexamethyl-20-pentan-3-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone?

The InChIKey is IJAVINYXNYDLNX-UCJMGHCKSA-N. The full InChI is InChI=1S/C72H113F8N11O12/c1-14-42(7)60-67(100)85(9)41-58(94)88(12)53-24-21-20-22-33-90(66(53)99)55(36-43-25-28-46(29-26-43)71(75,76)77)65(98)84(8)40-56(92)81-51(30-27-44-34-49(73)59(50(74)35-44)72(78,79)80)64(97)91-39-48(103-19-6)38-54(91)63(96)83-70(31-23-32-70)69(102)89(13)61(45(15-2)16-3)68(101)86(10)47(17-4)37-57(93)87(11)52(18-5)62(95)82-60/h20-21,42-55,59-61H,14-19,22-41H2,1-13H3,(H,81,92)(H,82,95)(H,83,96)/b21-20-/t42-,43?,44?,46?,47+,48+,49?,50?,51-,52-,53-,54-,55-,59?,60-,61-/m0/s1.

What are the key properties of (2S,8S,12R,14S,20S,23R,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-23,27-diethyl-4,19,22,26,32,35-hexamethyl-20-pentan-3-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone?

(2S,8S,12R,14S,20S,23R,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-23,27-diethyl-4,19,22,26,32,35-hexamethyl-20-pentan-3-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone has a molecular weight of 1476.74 g/mol, XLogP of 7.28, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8S,12R,14S,20S,23R,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-23,27-diethyl-4,19,22,26,32,35-hexamethyl-20-pentan-3-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone is sourced from PubChem (CID 177257931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).