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

C76H121F5N12O14 — CID 177258919

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

(2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-2-(cyclohexylmethyl)-32-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-(methoxymethyl)-N,N,3',3',4,19,22,26,35-nonamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide (PubChem CID 177258919) has the molecular formula C76H121F5N12O14 and a molecular weight of 1521.86 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-2-(cyclohexylmethyl)-32-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-(methoxymethyl)-N,N,3',3',4,19,22,26,35-nonamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide.

Molecular Properties

• Compound Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-2-(cyclohexylmethyl)-32-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-(methoxymethyl)-N,N,3',3',4,19,22,26,35-nonamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide
• PubChem CID: 177258919
• Molecular Formula: C76H121F5N12O14
• Molecular Weight: 1521.86 g/mol
• Exact Mass: 1520.90
• IUPAC Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-2-(cyclohexylmethyl)-32-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-(methoxymethyl)-N,N,3',3',4,19,22,26,35-nonamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide
• SMILES: CCO[C@@H]1C[C@H]2C(=O)NC3(CC(C)(C)C3)C(=O)N(C)[C@@H](C(CC)CC)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N(C)[C@@H](COC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C3CC3)CC(=O)N(C)[C@H]3C/C=C\CCN(C3=O)[C@@H](CC3CCCCC3)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/C76H121F5N12O14/c1-16-45(5)63-71(103)92(49-30-31-49)41-61(96)87(11)54-28-24-21-25-33-91(70(54)102)57(36-46-26-22-20-23-27-46)69(101)86(10)40-59(94)82-53(32-29-47-34-51(77)62(52(78)35-47)76(79,80)81)67(99)93-39-50(107-19-4)37-55(93)66(98)84-75(43-74(6,7)44-75)73(105)90(14)64(48(17-2)18-3)72(104)89(13)56(68(100)85(8)9)38-60(95)88(12)58(42-106-15)65(97)83-63/h21,24,45-58,62-64H,16-20,22-23,25-44H2,1-15H3,(H,82,94)(H,83,97)(H,84,98)/b24-21-/t45-,47?,50+,51?,52?,53-,54-,55-,56-,57-,58-,62?,63-,64-/m0/s1
• InChIKey: TZOWWPLJWBBPAJ-XUOGDXMASA-N
• XLogP: 5.58
• TPSA: 288.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1521.86
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-2-(cyclohexylmethyl)-32-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-(methoxymethyl)-N,N,3',3',4,19,22,26,35-nonamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide?

The IUPAC name of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-2-(cyclohexylmethyl)-32-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-(methoxymethyl)-N,N,3',3',4,19,22,26,35-nonamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide (CID 177258919) is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-2-(cyclohexylmethyl)-32-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-(methoxymethyl)-N,N,3',3',4,19,22,26,35-nonamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide.

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

The canonical SMILES for (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-2-(cyclohexylmethyl)-32-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-(methoxymethyl)-N,N,3',3',4,19,22,26,35-nonamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide is CCO[C@@H]1C[C@H]2C(=O)NC3(CC(C)(C)C3)C(=O)N(C)[C@@H](C(CC)CC)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N(C)[C@@H](COC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C3CC3)CC(=O)N(C)[C@H]3C/C=C\CCN(C3=O)[C@@H](CC3CCCCC3)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,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-2-(cyclohexylmethyl)-32-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-(methoxymethyl)-N,N,3',3',4,19,22,26,35-nonamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide?

The InChIKey is TZOWWPLJWBBPAJ-XUOGDXMASA-N. The full InChI is InChI=1S/C76H121F5N12O14/c1-16-45(5)63-71(103)92(49-30-31-49)41-61(96)87(11)54-28-24-21-25-33-91(70(54)102)57(36-46-26-22-20-23-27-46)69(101)86(10)40-59(94)82-53(32-29-47-34-51(77)62(52(78)35-47)76(79,80)81)67(99)93-39-50(107-19-4)37-55(93)66(98)84-75(43-74(6,7)44-75)73(105)90(14)64(48(17-2)18-3)72(104)89(13)56(68(100)85(8)9)38-60(95)88(12)58(42-106-15)65(97)83-63/h21,24,45-58,62-64H,16-20,22-23,25-44H2,1-15H3,(H,82,94)(H,83,97)(H,84,98)/b24-21-/t45-,47?,50+,51?,52?,53-,54-,55-,56-,57-,58-,62?,63-,64-/m0/s1.

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

(2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-2-(cyclohexylmethyl)-32-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-(methoxymethyl)-N,N,3',3',4,19,22,26,35-nonamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide has a molecular weight of 1521.86 g/mol, XLogP of 5.58, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-2-(cyclohexylmethyl)-32-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-(methoxymethyl)-N,N,3',3',4,19,22,26,35-nonamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide is sourced from PubChem (CID 177258919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).