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

C75H119Cl2F3N12O13 — CID 177259115

About (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-butyl-20-cyclopentyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-12-ethoxy-N-ethyl-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]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]-27-butyl-20-cyclopentyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-12-ethoxy-N-ethyl-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]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 177259115) has the molecular formula C75H119Cl2F3N12O13 and a molecular weight of 1524.75 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-butyl-20-cyclopentyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-12-ethoxy-N-ethyl-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]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]-27-butyl-20-cyclopentyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-12-ethoxy-N-ethyl-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]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: 177259115
• Molecular Formula: C75H119Cl2F3N12O13
• Molecular Weight: 1524.75 g/mol
• Exact Mass: 1522.83
• IUPAC Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-butyl-20-cyclopentyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-12-ethoxy-N-ethyl-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]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: CCCC[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(F)(F)F)CC2)C(=O)N(C)CC(=O)N[C@@H](CCC2CCC(Cl)C(Cl)C2)C(=O)N2C[C@H](OCC)C[C@H]2C(=O)NC2(CCC2)C(=O)N(C)[C@@H](C2CCCC2)C(=O)N(C)[C@H](C(=O)N(C)CC)CC(=O)N1C
• InChI: InChI=1S/C75H119Cl2F3N12O13/c1-13-17-26-55-65(96)82-63(46(5)14-2)71(102)86(8)45-62(95)88(10)56-27-19-18-22-38-91(70(56)101)59(40-48-28-32-50(33-29-48)75(78,79)80)69(100)85(7)44-60(93)81-54(35-31-47-30-34-52(76)53(77)39-47)67(98)92-43-51(105-16-4)41-57(92)66(97)83-74(36-23-37-74)73(104)90(12)64(49-24-20-21-25-49)72(103)89(11)58(42-61(94)87(55)9)68(99)84(6)15-3/h18-19,46-59,63-64H,13-17,20-45H2,1-12H3,(H,81,93)(H,82,96)(H,83,97)/b19-18-/t46-,47?,48?,50?,51+,52?,53?,54-,55-,56-,57-,58-,59-,63-,64-/m0/s1
• InChIKey: LAHMTMOBWKCSMW-QIVAHUFPSA-N
• XLogP: 6.64
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1524.75
LogP ≤ 5	6.64
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)-30-[(2S)-butan-2-yl]-27-butyl-20-cyclopentyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-12-ethoxy-N-ethyl-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]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]-27-butyl-20-cyclopentyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-12-ethoxy-N-ethyl-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]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 177259115) is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-butyl-20-cyclopentyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-12-ethoxy-N-ethyl-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]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]-27-butyl-20-cyclopentyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-12-ethoxy-N-ethyl-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]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]-27-butyl-20-cyclopentyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-12-ethoxy-N-ethyl-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]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 CCCC[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(F)(F)F)CC2)C(=O)N(C)CC(=O)N[C@@H](CCC2CCC(Cl)C(Cl)C2)C(=O)N2C[C@H](OCC)C[C@H]2C(=O)NC2(CCC2)C(=O)N(C)[C@@H](C2CCCC2)C(=O)N(C)[C@H](C(=O)N(C)CC)CC(=O)N1C.

What is the InChIKey of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-butyl-20-cyclopentyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-12-ethoxy-N-ethyl-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]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 LAHMTMOBWKCSMW-QIVAHUFPSA-N. The full InChI is InChI=1S/C75H119Cl2F3N12O13/c1-13-17-26-55-65(96)82-63(46(5)14-2)71(102)86(8)45-62(95)88(10)56-27-19-18-22-38-91(70(56)101)59(40-48-28-32-50(33-29-48)75(78,79)80)69(100)85(7)44-60(93)81-54(35-31-47-30-34-52(76)53(77)39-47)67(98)92-43-51(105-16-4)41-57(92)66(97)83-74(36-23-37-74)73(104)90(12)64(49-24-20-21-25-49)72(103)89(11)58(42-61(94)87(55)9)68(99)84(6)15-3/h18-19,46-59,63-64H,13-17,20-45H2,1-12H3,(H,81,93)(H,82,96)(H,83,97)/b19-18-/t46-,47?,48?,50?,51+,52?,53?,54-,55-,56-,57-,58-,59-,63-,64-/m0/s1.

What are the key properties of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-butyl-20-cyclopentyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-12-ethoxy-N-ethyl-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]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]-27-butyl-20-cyclopentyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-12-ethoxy-N-ethyl-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]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 1524.75 g/mol, XLogP of 6.64, 15 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)-30-[(2S)-butan-2-yl]-27-butyl-20-cyclopentyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-12-ethoxy-N-ethyl-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]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 177259115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).