(2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopentylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-2-[(4-fluorocyclohexyl)methyl]-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-12-(trifluoromethyl)spiro[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

C75H113F9N12O12 — CID 177257682

About (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopentylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-2-[(4-fluorocyclohexyl)methyl]-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-12-(trifluoromethyl)spiro[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-(cyclopentylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-2-[(4-fluorocyclohexyl)methyl]-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-12-(trifluoromethyl)spiro[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 177257682) has the molecular formula C75H113F9N12O12 and a molecular weight of 1545.78 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopentylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-2-[(4-fluorocyclohexyl)methyl]-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-12-(trifluoromethyl)spiro[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-(cyclopentylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-2-[(4-fluorocyclohexyl)methyl]-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-12-(trifluoromethyl)spiro[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: 177257682
• Molecular Formula: C75H113F9N12O12
• Molecular Weight: 1545.78 g/mol
• Exact Mass: 1544.85
• IUPAC Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopentylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-2-[(4-fluorocyclohexyl)methyl]-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-12-(trifluoromethyl)spiro[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: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2CCCC2)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCC2)NC(=O)[C@@H]2C[C@@H](C(F)(F)F)CN2C(=O)[C@H](CCC2CC(F)C(C(F)(F)F)C(F)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(F)CC2)N2CC/C=C\C[C@@H](C2=O)N(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C75H113F9N12O12/c1-11-43(2)62-70(106)90(6)42-60(99)91(7)53-24-13-12-18-33-95(69(53)105)57(37-45-25-28-49(76)29-26-45)68(104)89(5)41-58(97)85-52(30-27-46-34-50(77)61(51(78)35-46)75(82,83)84)66(102)96-40-48(74(79,80)81)38-55(96)65(101)87-73(31-19-32-73)72(108)94(10)63(47-22-16-17-23-47)71(107)93(9)56(67(103)88(3)4)39-59(98)92(8)54(64(100)86-62)36-44-20-14-15-21-44/h12-13,43-57,61-63H,11,14-42H2,1-10H3,(H,85,97)(H,86,100)(H,87,101)/b13-12-/t43-,45?,46?,48+,49?,50?,51?,52-,53-,54-,55-,56-,57-,61?,62-,63-/m0/s1
• InChIKey: KFRCFEVHGUZAOQ-ZVHSPDCFSA-N
• XLogP: 6.82
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1545.78
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-(cyclopentylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-2-[(4-fluorocyclohexyl)methyl]-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-12-(trifluoromethyl)spiro[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-(cyclopentylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-2-[(4-fluorocyclohexyl)methyl]-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-12-(trifluoromethyl)spiro[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 177257682) is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopentylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-2-[(4-fluorocyclohexyl)methyl]-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-12-(trifluoromethyl)spiro[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-(cyclopentylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-2-[(4-fluorocyclohexyl)methyl]-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-12-(trifluoromethyl)spiro[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-(cyclopentylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-2-[(4-fluorocyclohexyl)methyl]-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-12-(trifluoromethyl)spiro[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 CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2CCCC2)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCC2)NC(=O)[C@@H]2C[C@@H](C(F)(F)F)CN2C(=O)[C@H](CCC2CC(F)C(C(F)(F)F)C(F)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(F)CC2)N2CC/C=C\C[C@@H](C2=O)N(C)C(=O)CN(C)C1=O.

What is the InChIKey of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopentylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-2-[(4-fluorocyclohexyl)methyl]-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-12-(trifluoromethyl)spiro[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 KFRCFEVHGUZAOQ-ZVHSPDCFSA-N. The full InChI is InChI=1S/C75H113F9N12O12/c1-11-43(2)62-70(106)90(6)42-60(99)91(7)53-24-13-12-18-33-95(69(53)105)57(37-45-25-28-49(76)29-26-45)68(104)89(5)41-58(97)85-52(30-27-46-34-50(77)61(51(78)35-46)75(82,83)84)66(102)96-40-48(74(79,80)81)38-55(96)65(101)87-73(31-19-32-73)72(108)94(10)63(47-22-16-17-23-47)71(107)93(9)56(67(103)88(3)4)39-59(98)92(8)54(64(100)86-62)36-44-20-14-15-21-44/h12-13,43-57,61-63H,11,14-42H2,1-10H3,(H,85,97)(H,86,100)(H,87,101)/b13-12-/t43-,45?,46?,48+,49?,50?,51?,52-,53-,54-,55-,56-,57-,61?,62-,63-/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-(cyclopentylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-2-[(4-fluorocyclohexyl)methyl]-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-12-(trifluoromethyl)spiro[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-(cyclopentylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-2-[(4-fluorocyclohexyl)methyl]-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-12-(trifluoromethyl)spiro[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 1545.78 g/mol, XLogP of 6.82, 11 rotatable bonds, 3 hydrogen bond donors, and 12 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-(cyclopentylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-2-[(4-fluorocyclohexyl)methyl]-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-12-(trifluoromethyl)spiro[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 177257682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).