(2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(difluoromethyl)cyclohexyl]ethyl]-2-[(4,4-difluorocyclohexyl)methyl]-27-(ethoxymethyl)-N,N,3',3',4,12,19,22,26,32,35-undecamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[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

C74H119ClF4N12O13 — CID 177257634

About (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(difluoromethyl)cyclohexyl]ethyl]-2-[(4,4-difluorocyclohexyl)methyl]-27-(ethoxymethyl)-N,N,3',3',4,12,19,22,26,32,35-undecamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[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,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(difluoromethyl)cyclohexyl]ethyl]-2-[(4,4-difluorocyclohexyl)methyl]-27-(ethoxymethyl)-N,N,3',3',4,12,19,22,26,32,35-undecamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[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 177257634) has the molecular formula C74H119ClF4N12O13 and a molecular weight of 1496.28 g/mol. Its IUPAC name is (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(difluoromethyl)cyclohexyl]ethyl]-2-[(4,4-difluorocyclohexyl)methyl]-27-(ethoxymethyl)-N,N,3',3',4,12,19,22,26,32,35-undecamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[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,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(difluoromethyl)cyclohexyl]ethyl]-2-[(4,4-difluorocyclohexyl)methyl]-27-(ethoxymethyl)-N,N,3',3',4,12,19,22,26,32,35-undecamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[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: 177257634
• Molecular Formula: C74H119ClF4N12O13
• Molecular Weight: 1496.28 g/mol
• Exact Mass: 1494.86
• IUPAC Name: (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(difluoromethyl)cyclohexyl]ethyl]-2-[(4,4-difluorocyclohexyl)methyl]-27-(ethoxymethyl)-N,N,3',3',4,12,19,22,26,32,35-undecamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[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: CCOC[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(F)(F)CC2)C(=O)N(C)CC(=O)N[C@@H](CCC2CCC(C(F)F)C(Cl)C2)C(=O)N2C[C@@H](C)C[C@H]2C(=O)NC2(CC(C)(C)C2)C(=O)N(C)[C@@H](C(CC)CC)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N1C
• InChI: InChI=1S/C74H119ClF4N12O13/c1-17-45(6)60-69(101)85(12)40-59(94)86(13)52-24-22-21-23-33-90(68(52)100)55(36-47-29-31-74(78,79)32-30-47)67(99)84(11)39-57(92)80-51(28-26-46-25-27-49(62(76)77)50(75)35-46)65(97)91-38-44(5)34-53(91)64(96)82-73(42-72(7,8)43-73)71(103)89(16)61(48(18-2)19-3)70(102)88(15)54(66(98)83(9)10)37-58(93)87(14)56(41-104-20-4)63(95)81-60/h21-22,44-56,60-62H,17-20,23-43H2,1-16H3,(H,80,92)(H,81,95)(H,82,96)/b22-21-/t44-,45-,46?,49?,50?,51-,52-,53-,54-,55-,56-,60-,61-/m0/s1
• InChIKey: WRDPPVYLVVUCJT-YJLYLXOLSA-N
• XLogP: 5.94
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1496.28
LogP ≤ 5	5.94
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,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(difluoromethyl)cyclohexyl]ethyl]-2-[(4,4-difluorocyclohexyl)methyl]-27-(ethoxymethyl)-N,N,3',3',4,12,19,22,26,32,35-undecamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[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,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(difluoromethyl)cyclohexyl]ethyl]-2-[(4,4-difluorocyclohexyl)methyl]-27-(ethoxymethyl)-N,N,3',3',4,12,19,22,26,32,35-undecamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[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 177257634) is (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(difluoromethyl)cyclohexyl]ethyl]-2-[(4,4-difluorocyclohexyl)methyl]-27-(ethoxymethyl)-N,N,3',3',4,12,19,22,26,32,35-undecamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[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,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(difluoromethyl)cyclohexyl]ethyl]-2-[(4,4-difluorocyclohexyl)methyl]-27-(ethoxymethyl)-N,N,3',3',4,12,19,22,26,32,35-undecamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[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,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(difluoromethyl)cyclohexyl]ethyl]-2-[(4,4-difluorocyclohexyl)methyl]-27-(ethoxymethyl)-N,N,3',3',4,12,19,22,26,32,35-undecamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[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 CCOC[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(F)(F)CC2)C(=O)N(C)CC(=O)N[C@@H](CCC2CCC(C(F)F)C(Cl)C2)C(=O)N2C[C@@H](C)C[C@H]2C(=O)NC2(CC(C)(C)C2)C(=O)N(C)[C@@H](C(CC)CC)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N1C.

What is the InChIKey of (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(difluoromethyl)cyclohexyl]ethyl]-2-[(4,4-difluorocyclohexyl)methyl]-27-(ethoxymethyl)-N,N,3',3',4,12,19,22,26,32,35-undecamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[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 WRDPPVYLVVUCJT-YJLYLXOLSA-N. The full InChI is InChI=1S/C74H119ClF4N12O13/c1-17-45(6)60-69(101)85(12)40-59(94)86(13)52-24-22-21-23-33-90(68(52)100)55(36-47-29-31-74(78,79)32-30-47)67(99)84(11)39-57(92)80-51(28-26-46-25-27-49(62(76)77)50(75)35-46)65(97)91-38-44(5)34-53(91)64(96)82-73(42-72(7,8)43-73)71(103)89(16)61(48(18-2)19-3)70(102)88(15)54(66(98)83(9)10)37-58(93)87(14)56(41-104-20-4)63(95)81-60/h21-22,44-56,60-62H,17-20,23-43H2,1-16H3,(H,80,92)(H,81,95)(H,82,96)/b22-21-/t44-,45-,46?,49?,50?,51-,52-,53-,54-,55-,56-,60-,61-/m0/s1.

What are the key properties of (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(difluoromethyl)cyclohexyl]ethyl]-2-[(4,4-difluorocyclohexyl)methyl]-27-(ethoxymethyl)-N,N,3',3',4,12,19,22,26,32,35-undecamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[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,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(difluoromethyl)cyclohexyl]ethyl]-2-[(4,4-difluorocyclohexyl)methyl]-27-(ethoxymethyl)-N,N,3',3',4,12,19,22,26,32,35-undecamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[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 1496.28 g/mol, XLogP of 5.94, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(difluoromethyl)cyclohexyl]ethyl]-2-[(4,4-difluorocyclohexyl)methyl]-27-(ethoxymethyl)-N,N,3',3',4,12,19,22,26,32,35-undecamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[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 177257634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).