(2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-2-(cyclohexylmethyl)-12-cyclopentyloxy-32-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-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

C79H125F5N12O14 — CID 177257988

About (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-2-(cyclohexylmethyl)-12-cyclopentyloxy-32-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-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)-12-cyclopentyloxy-32-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-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 177257988) has the molecular formula C79H125F5N12O14 and a molecular weight of 1561.93 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-2-(cyclohexylmethyl)-12-cyclopentyloxy-32-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-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)-12-cyclopentyloxy-32-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-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: 177257988
• Molecular Formula: C79H125F5N12O14
• Molecular Weight: 1561.93 g/mol
• Exact Mass: 1560.94
• IUPAC Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-2-(cyclohexylmethyl)-12-cyclopentyloxy-32-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-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: CCC(CC)[C@H]1C(=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(C2CC2)CC(=O)N(C)[C@H]2C/C=C\CCN(C2=O)[C@@H](CC2CCCCC2)C(=O)N(C)CC(=O)N[C@@H](CCC2CC(F)C(C(F)(F)F)C(F)C2)C(=O)N2C[C@H](OC3CCCC3)C[C@H]2C(=O)NC2(CC(C)(C)C2)C(=O)N1C
• InChI: InChI=1S/C79H125F5N12O14/c1-15-47(4)66-74(106)95(51-32-33-51)43-64(99)90(10)57-30-22-19-25-35-94(73(57)105)60(38-48-26-20-18-21-27-48)72(104)89(9)42-62(97)85-56(34-31-49-36-54(80)65(55(81)37-49)79(82,83)84)70(102)96-41-53(110-52-28-23-24-29-52)39-58(96)69(101)87-78(45-77(5,6)46-78)76(108)93(13)67(50(16-2)17-3)75(107)92(12)59(71(103)88(7)8)40-63(98)91(11)61(44-109-14)68(100)86-66/h19,22,47-61,65-67H,15-18,20-21,23-46H2,1-14H3,(H,85,97)(H,86,100)(H,87,101)/b22-19-/t47-,49?,53+,54?,55?,56-,57-,58-,59-,60-,61-,65?,66-,67-/m0/s1
• InChIKey: GZCSRNLTPFSWDH-XWXLFHJVSA-N
• XLogP: 6.50
• TPSA: 288.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1561.93
LogP ≤ 5	6.50
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)-12-cyclopentyloxy-32-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-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)-12-cyclopentyloxy-32-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-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 177257988) is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-2-(cyclohexylmethyl)-12-cyclopentyloxy-32-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-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)-12-cyclopentyloxy-32-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-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)-12-cyclopentyloxy-32-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-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 CCC(CC)[C@H]1C(=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(C2CC2)CC(=O)N(C)[C@H]2C/C=C\CCN(C2=O)[C@@H](CC2CCCCC2)C(=O)N(C)CC(=O)N[C@@H](CCC2CC(F)C(C(F)(F)F)C(F)C2)C(=O)N2C[C@H](OC3CCCC3)C[C@H]2C(=O)NC2(CC(C)(C)C2)C(=O)N1C.

What is the InChIKey of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-2-(cyclohexylmethyl)-12-cyclopentyloxy-32-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-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 GZCSRNLTPFSWDH-XWXLFHJVSA-N. The full InChI is InChI=1S/C79H125F5N12O14/c1-15-47(4)66-74(106)95(51-32-33-51)43-64(99)90(10)57-30-22-19-25-35-94(73(57)105)60(38-48-26-20-18-21-27-48)72(104)89(9)42-62(97)85-56(34-31-49-36-54(80)65(55(81)37-49)79(82,83)84)70(102)96-41-53(110-52-28-23-24-29-52)39-58(96)69(101)87-78(45-77(5,6)46-78)76(108)93(13)67(50(16-2)17-3)75(107)92(12)59(71(103)88(7)8)40-63(98)91(11)61(44-109-14)68(100)86-66/h19,22,47-61,65-67H,15-18,20-21,23-46H2,1-14H3,(H,85,97)(H,86,100)(H,87,101)/b22-19-/t47-,49?,53+,54?,55?,56-,57-,58-,59-,60-,61-,65?,66-,67-/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)-12-cyclopentyloxy-32-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-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)-12-cyclopentyloxy-32-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-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 1561.93 g/mol, XLogP of 6.50, 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)-12-cyclopentyloxy-32-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-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 177257988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).