(2S,8S,12R,14R,20R,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-(cyclobutylmethyl)-32-cyclopropyl-12-ethoxy-27-(ethoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,35-nonamethyl-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

C79H127F3N12O15 — CID 177257886

About (2S,8S,12R,14R,20R,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-(cyclobutylmethyl)-32-cyclopropyl-12-ethoxy-27-(ethoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,35-nonamethyl-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,14R,20R,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-(cyclobutylmethyl)-32-cyclopropyl-12-ethoxy-27-(ethoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,35-nonamethyl-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 177257886) has the molecular formula C79H127F3N12O15 and a molecular weight of 1541.95 g/mol. Its IUPAC name is (2S,8S,12R,14R,20R,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-(cyclobutylmethyl)-32-cyclopropyl-12-ethoxy-27-(ethoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,35-nonamethyl-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,14R,20R,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-(cyclobutylmethyl)-32-cyclopropyl-12-ethoxy-27-(ethoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,35-nonamethyl-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: 177257886
• Molecular Formula: C79H127F3N12O15
• Molecular Weight: 1541.95 g/mol
• Exact Mass: 1540.95
• IUPAC Name: (2S,8S,12R,14R,20R,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-(cyclobutylmethyl)-32-cyclopropyl-12-ethoxy-27-(ethoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,35-nonamethyl-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: CCOC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C2CC2)CC(=O)N(C)[C@@H]2C/C=C\CCN(C2=O)[C@@H](CC2CCC(C)CC2)C(=O)N(C)CC(=O)N[C@@H](CCC2CCC(C(F)(F)F)C(OC)C2)C(=O)N2C[C@H](OCC)C[C@@H]2C(=O)NC2(CC(C)(C)C2)C(=O)N(C)[C@H](CC2CCC2)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N1C
• InChI: InChI=1S/C79H127F3N12O15/c1-16-49(5)67-75(105)93(53-32-33-53)44-66(97)88(11)57-25-20-19-21-36-92(74(57)104)61(38-51-28-26-48(4)27-29-51)72(102)87(10)43-64(95)83-56(35-31-52-30-34-55(79(80,81)82)63(39-52)107-15)70(100)94-42-54(109-18-3)40-58(94)69(99)85-78(46-77(6,7)47-78)76(106)91(14)59(37-50-23-22-24-50)73(103)90(13)60(71(101)86(8)9)41-65(96)89(12)62(45-108-17-2)68(98)84-67/h19-20,48-63,67H,16-18,21-47H2,1-15H3,(H,83,95)(H,84,98)(H,85,99)/b20-19-/t48?,49-,51?,52?,54+,55?,56-,57+,58+,59+,60-,61-,62-,63?,67-/m0/s1
• InChIKey: ZMCKHGVKQVXQHB-BBQCSNPUSA-N
• XLogP: 5.70
• TPSA: 297.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1541.95
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,8S,12R,14R,20R,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-(cyclobutylmethyl)-32-cyclopropyl-12-ethoxy-27-(ethoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,35-nonamethyl-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,14R,20R,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-(cyclobutylmethyl)-32-cyclopropyl-12-ethoxy-27-(ethoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,35-nonamethyl-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 177257886) is (2S,8S,12R,14R,20R,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-(cyclobutylmethyl)-32-cyclopropyl-12-ethoxy-27-(ethoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,35-nonamethyl-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,14R,20R,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-(cyclobutylmethyl)-32-cyclopropyl-12-ethoxy-27-(ethoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,35-nonamethyl-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,14R,20R,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-(cyclobutylmethyl)-32-cyclopropyl-12-ethoxy-27-(ethoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,35-nonamethyl-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 CCOC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C2CC2)CC(=O)N(C)[C@@H]2C/C=C\CCN(C2=O)[C@@H](CC2CCC(C)CC2)C(=O)N(C)CC(=O)N[C@@H](CCC2CCC(C(F)(F)F)C(OC)C2)C(=O)N2C[C@H](OCC)C[C@@H]2C(=O)NC2(CC(C)(C)C2)C(=O)N(C)[C@H](CC2CCC2)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N1C.

What is the InChIKey of (2S,8S,12R,14R,20R,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-(cyclobutylmethyl)-32-cyclopropyl-12-ethoxy-27-(ethoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,35-nonamethyl-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 ZMCKHGVKQVXQHB-BBQCSNPUSA-N. The full InChI is InChI=1S/C79H127F3N12O15/c1-16-49(5)67-75(105)93(53-32-33-53)44-66(97)88(11)57-25-20-19-21-36-92(74(57)104)61(38-51-28-26-48(4)27-29-51)72(102)87(10)43-64(95)83-56(35-31-52-30-34-55(79(80,81)82)63(39-52)107-15)70(100)94-42-54(109-18-3)40-58(94)69(99)85-78(46-77(6,7)47-78)76(106)91(14)59(37-50-23-22-24-50)73(103)90(13)60(71(101)86(8)9)41-65(96)89(12)62(45-108-17-2)68(98)84-67/h19-20,48-63,67H,16-18,21-47H2,1-15H3,(H,83,95)(H,84,98)(H,85,99)/b20-19-/t48?,49-,51?,52?,54+,55?,56-,57+,58+,59+,60-,61-,62-,63?,67-/m0/s1.

What are the key properties of (2S,8S,12R,14R,20R,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-(cyclobutylmethyl)-32-cyclopropyl-12-ethoxy-27-(ethoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,35-nonamethyl-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,14R,20R,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-(cyclobutylmethyl)-32-cyclopropyl-12-ethoxy-27-(ethoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,35-nonamethyl-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 1541.95 g/mol, XLogP of 5.70, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8S,12R,14R,20R,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-(cyclobutylmethyl)-32-cyclopropyl-12-ethoxy-27-(ethoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,35-nonamethyl-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 177257886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).