(2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopropylmethyl)-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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

C78H125F3N12O14 — CID 177259576

About (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopropylmethyl)-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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]-20-cyclopentyl-27-(cyclopropylmethyl)-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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 177259576) has the molecular formula C78H125F3N12O14 and a molecular weight of 1511.92 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopropylmethyl)-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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]-20-cyclopentyl-27-(cyclopropylmethyl)-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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: 177259576
• Molecular Formula: C78H125F3N12O14
• Molecular Weight: 1511.92 g/mol
• Exact Mass: 1510.94
• IUPAC Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopropylmethyl)-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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](C3CCCC3)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N(C)[C@@H](CC3CC3)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)CC3)C(=O)N(C)CC(=O)N[C@@H](CCC3CCC(C(F)(F)F)C(OC)C3)C(=O)N2C1
• InChI: InChI=1S/C78H125F3N12O14/c1-16-48(4)65-73(103)87(10)44-64(96)88(11)56-25-19-18-22-36-92(72(56)102)60(38-49-28-26-47(3)27-29-49)71(101)86(9)43-62(94)82-55(35-33-51-32-34-54(78(79,80)81)61(39-51)106-15)69(99)93-42-53(107-17-2)40-58(93)68(98)84-77(45-76(5,6)46-77)75(105)91(14)66(52-23-20-21-24-52)74(104)90(13)59(70(100)85(7)8)41-63(95)89(12)57(67(97)83-65)37-50-30-31-50/h18-19,47-61,65-66H,16-17,20-46H2,1-15H3,(H,82,94)(H,83,97)(H,84,98)/b19-18-/t47?,48-,49?,51?,53+,54?,55-,56-,57-,58-,59-,60-,61?,65-,66-/m0/s1
• InChIKey: FMDQBKVOWDNYLX-FLKGIOKJSA-N
• XLogP: 5.93
• TPSA: 288.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1511.92
LogP ≤ 5	5.93
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]-20-cyclopentyl-27-(cyclopropylmethyl)-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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]-20-cyclopentyl-27-(cyclopropylmethyl)-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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 177259576) is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopropylmethyl)-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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]-20-cyclopentyl-27-(cyclopropylmethyl)-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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]-20-cyclopentyl-27-(cyclopropylmethyl)-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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](C3CCCC3)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N(C)[C@@H](CC3CC3)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)CC3)C(=O)N(C)CC(=O)N[C@@H](CCC3CCC(C(F)(F)F)C(OC)C3)C(=O)N2C1.

What is the InChIKey of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopropylmethyl)-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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 FMDQBKVOWDNYLX-FLKGIOKJSA-N. The full InChI is InChI=1S/C78H125F3N12O14/c1-16-48(4)65-73(103)87(10)44-64(96)88(11)56-25-19-18-22-36-92(72(56)102)60(38-49-28-26-47(3)27-29-49)71(101)86(9)43-62(94)82-55(35-33-51-32-34-54(78(79,80)81)61(39-51)106-15)69(99)93-42-53(107-17-2)40-58(93)68(98)84-77(45-76(5,6)46-77)75(105)91(14)66(52-23-20-21-24-52)74(104)90(13)59(70(100)85(7)8)41-63(95)89(12)57(67(97)83-65)37-50-30-31-50/h18-19,47-61,65-66H,16-17,20-46H2,1-15H3,(H,82,94)(H,83,97)(H,84,98)/b19-18-/t47?,48-,49?,51?,53+,54?,55-,56-,57-,58-,59-,60-,61?,65-,66-/m0/s1.

What are the key properties of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopropylmethyl)-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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]-20-cyclopentyl-27-(cyclopropylmethyl)-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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 1511.92 g/mol, XLogP of 5.93, 14 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]-20-cyclopentyl-27-(cyclopropylmethyl)-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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 177259576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).