(2S,8S,14S,20S,23S,27S,30S,36S,40Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-20-cyclopentyl-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylphenyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,43-undecaoxospiro[38-oxa-1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.6.1.010,14]tritetracont-40-ene-17,1'-cyclopentane]-23-carboxamide

C74H106ClF3N12O13 — CID 177257536

About (2S,8S,14S,20S,23S,27S,30S,36S,40Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-20-cyclopentyl-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylphenyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,43-undecaoxospiro[38-oxa-1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.6.1.010,14]tritetracont-40-ene-17,1'-cyclopentane]-23-carboxamide

(2S,8S,14S,20S,23S,27S,30S,36S,40Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-20-cyclopentyl-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylphenyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,43-undecaoxospiro[38-oxa-1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.6.1.010,14]tritetracont-40-ene-17,1'-cyclopentane]-23-carboxamide (PubChem CID 177257536) has the molecular formula C74H106ClF3N12O13 and a molecular weight of 1464.18 g/mol. Its IUPAC name is (2S,8S,14S,20S,23S,27S,30S,36S,40Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-20-cyclopentyl-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylphenyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,43-undecaoxospiro[38-oxa-1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.6.1.010,14]tritetracont-40-ene-17,1'-cyclopentane]-23-carboxamide.

Molecular Properties

• Compound Name: (2S,8S,14S,20S,23S,27S,30S,36S,40Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-20-cyclopentyl-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylphenyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,43-undecaoxospiro[38-oxa-1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.6.1.010,14]tritetracont-40-ene-17,1'-cyclopentane]-23-carboxamide
• PubChem CID: 177257536
• Molecular Formula: C74H106ClF3N12O13
• Molecular Weight: 1464.18 g/mol
• Exact Mass: 1462.76
• IUPAC Name: (2S,8S,14S,20S,23S,27S,30S,36S,40Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-20-cyclopentyl-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylphenyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,43-undecaoxospiro[38-oxa-1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.6.1.010,14]tritetracont-40-ene-17,1'-cyclopentane]-23-carboxamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(C)cc2)N2C/C=C\COC[C@@H](C2=O)N(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C74H106ClF3N12O13/c1-14-47(5)62-70(100)84(9)43-61(93)86(11)58-44-103-37-20-19-35-90(69(58)99)57(40-49-27-25-46(4)26-28-49)68(98)83(8)42-59(91)79-53(32-30-48-29-31-51(52(75)39-48)74(76,77)78)66(96)89-36-21-24-54(89)65(95)81-73(33-17-18-34-73)72(102)88(13)63(50-22-15-16-23-50)71(101)87(12)56(67(97)82(6)7)41-60(92)85(10)55(38-45(2)3)64(94)80-62/h19-20,25-29,31,39,45,47,50,53-58,62-63H,14-18,21-24,30,32-38,40-44H2,1-13H3,(H,79,91)(H,80,94)(H,81,95)/b20-19-/t47-,53-,54-,55-,56-,57-,58-,62-,63-/m0/s1
• InChIKey: NSFBWHDZZNLVGQ-GHGSRKIISA-N
• XLogP: 5.01
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1464.18
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,8S,14S,20S,23S,27S,30S,36S,40Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-20-cyclopentyl-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylphenyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,43-undecaoxospiro[38-oxa-1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.6.1.010,14]tritetracont-40-ene-17,1'-cyclopentane]-23-carboxamide?

The IUPAC name of (2S,8S,14S,20S,23S,27S,30S,36S,40Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-20-cyclopentyl-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylphenyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,43-undecaoxospiro[38-oxa-1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.6.1.010,14]tritetracont-40-ene-17,1'-cyclopentane]-23-carboxamide (CID 177257536) is (2S,8S,14S,20S,23S,27S,30S,36S,40Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-20-cyclopentyl-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylphenyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,43-undecaoxospiro[38-oxa-1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.6.1.010,14]tritetracont-40-ene-17,1'-cyclopentane]-23-carboxamide.

What is the SMILES notation for (2S,8S,14S,20S,23S,27S,30S,36S,40Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-20-cyclopentyl-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylphenyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,43-undecaoxospiro[38-oxa-1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.6.1.010,14]tritetracont-40-ene-17,1'-cyclopentane]-23-carboxamide?

The canonical SMILES for (2S,8S,14S,20S,23S,27S,30S,36S,40Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-20-cyclopentyl-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylphenyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,43-undecaoxospiro[38-oxa-1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.6.1.010,14]tritetracont-40-ene-17,1'-cyclopentane]-23-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(C)cc2)N2C/C=C\COC[C@@H](C2=O)N(C)C(=O)CN(C)C1=O.

What is the InChIKey of (2S,8S,14S,20S,23S,27S,30S,36S,40Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-20-cyclopentyl-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylphenyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,43-undecaoxospiro[38-oxa-1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.6.1.010,14]tritetracont-40-ene-17,1'-cyclopentane]-23-carboxamide?

The InChIKey is NSFBWHDZZNLVGQ-GHGSRKIISA-N. The full InChI is InChI=1S/C74H106ClF3N12O13/c1-14-47(5)62-70(100)84(9)43-61(93)86(11)58-44-103-37-20-19-35-90(69(58)99)57(40-49-27-25-46(4)26-28-49)68(98)83(8)42-59(91)79-53(32-30-48-29-31-51(52(75)39-48)74(76,77)78)66(96)89-36-21-24-54(89)65(95)81-73(33-17-18-34-73)72(102)88(13)63(50-22-15-16-23-50)71(101)87(12)56(67(97)82(6)7)41-60(92)85(10)55(38-45(2)3)64(94)80-62/h19-20,25-29,31,39,45,47,50,53-58,62-63H,14-18,21-24,30,32-38,40-44H2,1-13H3,(H,79,91)(H,80,94)(H,81,95)/b20-19-/t47-,53-,54-,55-,56-,57-,58-,62-,63-/m0/s1.

What are the key properties of (2S,8S,14S,20S,23S,27S,30S,36S,40Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-20-cyclopentyl-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylphenyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,43-undecaoxospiro[38-oxa-1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.6.1.010,14]tritetracont-40-ene-17,1'-cyclopentane]-23-carboxamide?

(2S,8S,14S,20S,23S,27S,30S,36S,40Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-20-cyclopentyl-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylphenyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,43-undecaoxospiro[38-oxa-1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.6.1.010,14]tritetracont-40-ene-17,1'-cyclopentane]-23-carboxamide has a molecular weight of 1464.18 g/mol, XLogP of 5.01, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8S,14S,20S,23S,27S,30S,36S,40Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-20-cyclopentyl-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylphenyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,43-undecaoxospiro[38-oxa-1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.6.1.010,14]tritetracont-40-ene-17,1'-cyclopentane]-23-carboxamide is sourced from PubChem (CID 177257536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).