(2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-20,30-bis[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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

C75H122ClF3N12O13 — CID 177259140

About (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-20,30-bis[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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)-20,30-bis[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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 177259140) has the molecular formula C75H122ClF3N12O13 and a molecular weight of 1492.32 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-20,30-bis[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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)-20,30-bis[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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: 177259140
• Molecular Formula: C75H122ClF3N12O13
• Molecular Weight: 1492.32 g/mol
• Exact Mass: 1490.89
• IUPAC Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-20,30-bis[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)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(Cl)C2)C(=O)N2C[C@H](OCC)C[C@H]2C(=O)NC2(CC(C)(C)C2)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N1C
• InChI: InChI=1S/C75H122ClF3N12O13/c1-18-25-54-64(95)81-62(46(6)19-2)70(101)85(13)42-61(94)87(15)55-26-23-22-24-35-90(69(55)100)58(37-49-29-27-45(5)28-30-49)68(99)84(12)41-59(92)80-53(34-32-48-31-33-51(52(76)36-48)75(77,78)79)66(97)91-40-50(104-21-4)38-56(91)65(96)82-74(43-73(8,9)44-74)72(103)89(17)63(47(7)20-3)71(102)88(16)57(67(98)83(10)11)39-60(93)86(54)14/h22-23,45-58,62-63H,18-21,24-44H2,1-17H3,(H,80,92)(H,81,95)(H,82,96)/b23-22-/t45?,46-,47-,48?,49?,50+,51?,52?,53-,54-,55-,56-,57-,58-,62-,63-/m0/s1
• InChIKey: FJJURHSJZYKYDW-OQEZHFSHSA-N
• XLogP: 6.38
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1492.32
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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)-20,30-bis[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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)-20,30-bis[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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 177259140) is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-20,30-bis[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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)-20,30-bis[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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)-20,30-bis[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)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(Cl)C2)C(=O)N2C[C@H](OCC)C[C@H]2C(=O)NC2(CC(C)(C)C2)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N1C.

What is the InChIKey of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-20,30-bis[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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 FJJURHSJZYKYDW-OQEZHFSHSA-N. The full InChI is InChI=1S/C75H122ClF3N12O13/c1-18-25-54-64(95)81-62(46(6)19-2)70(101)85(13)42-61(94)87(15)55-26-23-22-24-35-90(69(55)100)58(37-49-29-27-45(5)28-30-49)68(99)84(12)41-59(92)80-53(34-32-48-31-33-51(52(76)36-48)75(77,78)79)66(97)91-40-50(104-21-4)38-56(91)65(96)82-74(43-73(8,9)44-74)72(103)89(17)63(47(7)20-3)71(102)88(16)57(67(98)83(10)11)39-60(93)86(54)14/h22-23,45-58,62-63H,18-21,24-44H2,1-17H3,(H,80,92)(H,81,95)(H,82,96)/b23-22-/t45?,46-,47-,48?,49?,50+,51?,52?,53-,54-,55-,56-,57-,58-,62-,63-/m0/s1.

What are the key properties of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-20,30-bis[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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)-20,30-bis[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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 1492.32 g/mol, XLogP of 6.38, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-20,30-bis[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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 177259140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).