(2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-2-(cyclohexylmethyl)-20-cyclopentyl-12-ethoxy-N,N-diethyl-27-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-3',3',4,19,22,26,32,35-octamethyl-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

C77H125F3N12O15 — CID 177258538

About (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-2-(cyclohexylmethyl)-20-cyclopentyl-12-ethoxy-N,N-diethyl-27-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-3',3',4,19,22,26,32,35-octamethyl-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]-2-(cyclohexylmethyl)-20-cyclopentyl-12-ethoxy-N,N-diethyl-27-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-3',3',4,19,22,26,32,35-octamethyl-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 177258538) has the molecular formula C77H125F3N12O15 and a molecular weight of 1515.91 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-2-(cyclohexylmethyl)-20-cyclopentyl-12-ethoxy-N,N-diethyl-27-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-3',3',4,19,22,26,32,35-octamethyl-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]-2-(cyclohexylmethyl)-20-cyclopentyl-12-ethoxy-N,N-diethyl-27-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-3',3',4,19,22,26,32,35-octamethyl-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: 177258538
• Molecular Formula: C77H125F3N12O15
• Molecular Weight: 1515.91 g/mol
• Exact Mass: 1514.93
• IUPAC Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-2-(cyclohexylmethyl)-20-cyclopentyl-12-ethoxy-N,N-diethyl-27-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-3',3',4,19,22,26,32,35-octamethyl-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(CC)CC)CC(=O)N(C)[C@@H](COC)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](CC3CCCCC3)C(=O)N(C)CC(=O)N[C@@H](CCC3CCC(C(F)(F)F)C(OC)C3)C(=O)N2C1
• InChI: InChI=1S/C77H125F3N12O15/c1-16-48(5)64-72(102)85(9)44-63(95)86(10)55-32-24-21-27-37-91(71(55)101)58(38-49-28-22-20-23-29-49)69(99)84(8)43-61(93)81-54(36-34-50-33-35-53(77(78,79)80)60(39-50)106-15)68(98)92-42-52(107-19-4)40-56(92)67(97)83-76(46-75(6,7)47-76)74(104)89(13)65(51-30-25-26-31-51)73(103)88(12)57(70(100)90(17-2)18-3)41-62(94)87(11)59(45-105-14)66(96)82-64/h21,24,48-60,64-65H,16-20,22-23,25-47H2,1-15H3,(H,81,93)(H,82,96)(H,83,97)/b24-21-/t48-,50?,52+,53?,54-,55-,56-,57-,58-,59-,60?,64-,65-/m0/s1
• InChIKey: FTGFVRWUJPKGFA-ZRYGUHMCSA-N
• XLogP: 5.31
• TPSA: 297.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1515.91
LogP ≤ 5	5.31
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,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-2-(cyclohexylmethyl)-20-cyclopentyl-12-ethoxy-N,N-diethyl-27-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-3',3',4,19,22,26,32,35-octamethyl-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]-2-(cyclohexylmethyl)-20-cyclopentyl-12-ethoxy-N,N-diethyl-27-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-3',3',4,19,22,26,32,35-octamethyl-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 177258538) is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-2-(cyclohexylmethyl)-20-cyclopentyl-12-ethoxy-N,N-diethyl-27-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-3',3',4,19,22,26,32,35-octamethyl-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]-2-(cyclohexylmethyl)-20-cyclopentyl-12-ethoxy-N,N-diethyl-27-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-3',3',4,19,22,26,32,35-octamethyl-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]-2-(cyclohexylmethyl)-20-cyclopentyl-12-ethoxy-N,N-diethyl-27-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-3',3',4,19,22,26,32,35-octamethyl-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(CC)CC)CC(=O)N(C)[C@@H](COC)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](CC3CCCCC3)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]-2-(cyclohexylmethyl)-20-cyclopentyl-12-ethoxy-N,N-diethyl-27-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-3',3',4,19,22,26,32,35-octamethyl-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 FTGFVRWUJPKGFA-ZRYGUHMCSA-N. The full InChI is InChI=1S/C77H125F3N12O15/c1-16-48(5)64-72(102)85(9)44-63(95)86(10)55-32-24-21-27-37-91(71(55)101)58(38-49-28-22-20-23-29-49)69(99)84(8)43-61(93)81-54(36-34-50-33-35-53(77(78,79)80)60(39-50)106-15)68(98)92-42-52(107-19-4)40-56(92)67(97)83-76(46-75(6,7)47-76)74(104)89(13)65(51-30-25-26-31-51)73(103)88(12)57(70(100)90(17-2)18-3)41-62(94)87(11)59(45-105-14)66(96)82-64/h21,24,48-60,64-65H,16-20,22-23,25-47H2,1-15H3,(H,81,93)(H,82,96)(H,83,97)/b24-21-/t48-,50?,52+,53?,54-,55-,56-,57-,58-,59-,60?,64-,65-/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)-20-cyclopentyl-12-ethoxy-N,N-diethyl-27-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-3',3',4,19,22,26,32,35-octamethyl-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]-2-(cyclohexylmethyl)-20-cyclopentyl-12-ethoxy-N,N-diethyl-27-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-3',3',4,19,22,26,32,35-octamethyl-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 1515.91 g/mol, XLogP of 5.31, 16 rotatable bonds, 3 hydrogen bond donors, and 15 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)-20-cyclopentyl-12-ethoxy-N,N-diethyl-27-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-3',3',4,19,22,26,32,35-octamethyl-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 177258538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).