(2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-(4-chloro-3-fluoro-5-methoxycyclohexyl)ethyl]-20-cyclopentyl-32-cyclopropyl-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-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

C78H126ClFN12O14 — CID 177258470

About (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-(4-chloro-3-fluoro-5-methoxycyclohexyl)ethyl]-20-cyclopentyl-32-cyclopropyl-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-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)-30-[(2S)-butan-2-yl]-8-[2-(4-chloro-3-fluoro-5-methoxycyclohexyl)ethyl]-20-cyclopentyl-32-cyclopropyl-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-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 177258470) has the molecular formula C78H126ClFN12O14 and a molecular weight of 1510.39 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-(4-chloro-3-fluoro-5-methoxycyclohexyl)ethyl]-20-cyclopentyl-32-cyclopropyl-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-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)-30-[(2S)-butan-2-yl]-8-[2-(4-chloro-3-fluoro-5-methoxycyclohexyl)ethyl]-20-cyclopentyl-32-cyclopropyl-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-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: 177258470
• Molecular Formula: C78H126ClFN12O14
• Molecular Weight: 1510.39 g/mol
• Exact Mass: 1508.92
• IUPAC Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-(4-chloro-3-fluoro-5-methoxycyclohexyl)ethyl]-20-cyclopentyl-32-cyclopropyl-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-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(C2CC2)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](CCC2CC(F)C(Cl)C(OC)C2)C(=O)N2C[C@H](OCC)C[C@H]2C(=O)NC2(CC(C)(C)C2)C(=O)N(C)[C@@H](C2CCCC2)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N1C
• InChI: InChI=1S/C78H126ClFN12O14/c1-16-24-56-68(96)82-66(48(5)17-2)74(102)91(52-33-34-52)44-64(95)87(12)57-27-20-19-23-36-90(73(57)101)60(38-49-30-28-47(4)29-31-49)72(100)85(10)43-62(93)81-55(35-32-50-37-54(80)65(79)61(39-50)105-15)70(98)92-42-53(106-18-3)40-58(92)69(97)83-78(45-77(6,7)46-78)76(104)89(14)67(51-25-21-22-26-51)75(103)88(13)59(71(99)84(8)9)41-63(94)86(56)11/h19-20,47-61,65-67H,16-18,21-46H2,1-15H3,(H,81,93)(H,82,96)(H,83,97)/b20-19-/t47?,48-,49?,50?,53+,54?,55-,56-,57-,58-,59-,60-,61?,65?,66-,67-/m0/s1
• InChIKey: HNNSJDXAKZJNDK-ROHUDSLLSA-N
• XLogP: 5.84
• TPSA: 288.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1510.39
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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]-8-[2-(4-chloro-3-fluoro-5-methoxycyclohexyl)ethyl]-20-cyclopentyl-32-cyclopropyl-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-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)-30-[(2S)-butan-2-yl]-8-[2-(4-chloro-3-fluoro-5-methoxycyclohexyl)ethyl]-20-cyclopentyl-32-cyclopropyl-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-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 177258470) is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-(4-chloro-3-fluoro-5-methoxycyclohexyl)ethyl]-20-cyclopentyl-32-cyclopropyl-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-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)-30-[(2S)-butan-2-yl]-8-[2-(4-chloro-3-fluoro-5-methoxycyclohexyl)ethyl]-20-cyclopentyl-32-cyclopropyl-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-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)-30-[(2S)-butan-2-yl]-8-[2-(4-chloro-3-fluoro-5-methoxycyclohexyl)ethyl]-20-cyclopentyl-32-cyclopropyl-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-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(C2CC2)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](CCC2CC(F)C(Cl)C(OC)C2)C(=O)N2C[C@H](OCC)C[C@H]2C(=O)NC2(CC(C)(C)C2)C(=O)N(C)[C@@H](C2CCCC2)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)-30-[(2S)-butan-2-yl]-8-[2-(4-chloro-3-fluoro-5-methoxycyclohexyl)ethyl]-20-cyclopentyl-32-cyclopropyl-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-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 HNNSJDXAKZJNDK-ROHUDSLLSA-N. The full InChI is InChI=1S/C78H126ClFN12O14/c1-16-24-56-68(96)82-66(48(5)17-2)74(102)91(52-33-34-52)44-64(95)87(12)57-27-20-19-23-36-90(73(57)101)60(38-49-30-28-47(4)29-31-49)72(100)85(10)43-62(93)81-55(35-32-50-37-54(80)65(79)61(39-50)105-15)70(98)92-42-53(106-18-3)40-58(92)69(97)83-78(45-77(6,7)46-78)76(104)89(14)67(51-25-21-22-26-51)75(103)88(13)59(71(99)84(8)9)41-63(94)86(56)11/h19-20,47-61,65-67H,16-18,21-46H2,1-15H3,(H,81,93)(H,82,96)(H,83,97)/b20-19-/t47?,48-,49?,50?,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]-8-[2-(4-chloro-3-fluoro-5-methoxycyclohexyl)ethyl]-20-cyclopentyl-32-cyclopropyl-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-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)-30-[(2S)-butan-2-yl]-8-[2-(4-chloro-3-fluoro-5-methoxycyclohexyl)ethyl]-20-cyclopentyl-32-cyclopropyl-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-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 1510.39 g/mol, XLogP of 5.84, 15 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]-8-[2-(4-chloro-3-fluoro-5-methoxycyclohexyl)ethyl]-20-cyclopentyl-32-cyclopropyl-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-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 177258470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).