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

C76H121Cl2F3N12O14 — CID 177257655

About (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclohexyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-27-(methoxymethyl)-N,N,3',3',4,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-12-propan-2-yloxy-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]-20-cyclohexyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-27-(methoxymethyl)-N,N,3',3',4,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-12-propan-2-yloxy-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 177257655) has the molecular formula C76H121Cl2F3N12O14 and a molecular weight of 1554.77 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclohexyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-27-(methoxymethyl)-N,N,3',3',4,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-12-propan-2-yloxy-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]-20-cyclohexyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-27-(methoxymethyl)-N,N,3',3',4,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-12-propan-2-yloxy-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: 177257655
• Molecular Formula: C76H121Cl2F3N12O14
• Molecular Weight: 1554.77 g/mol
• Exact Mass: 1552.85
• IUPAC Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclohexyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-27-(methoxymethyl)-N,N,3',3',4,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-12-propan-2-yloxy-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: CC[C@H](C)[C@@H]1NC(=O)[C@H](COC)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H](C2CCCCC2)N(C)C(=O)C2(CC(C)(C)C2)NC(=O)[C@@H]2C[C@@H](OC(C)C)CN2C(=O)[C@H](CCC2CCC(Cl)C(Cl)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(C(F)(F)F)CC2)N2CC/C=C\C[C@@H](C2=O)N(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C76H121Cl2F3N12O14/c1-16-46(4)63-71(103)87(10)41-62(96)88(11)55-25-21-18-22-34-92(70(55)102)58(36-48-26-30-50(31-27-48)76(79,80)81)69(101)86(9)40-60(94)82-54(33-29-47-28-32-52(77)53(78)35-47)67(99)93-39-51(107-45(2)3)37-56(93)66(98)84-75(43-74(5,6)44-75)73(105)91(14)64(49-23-19-17-20-24-49)72(104)90(13)57(68(100)85(7)8)38-61(95)89(12)59(42-106-15)65(97)83-63/h18,21,45-59,63-64H,16-17,19-20,22-44H2,1-15H3,(H,82,94)(H,83,97)(H,84,98)/b21-18-/t46-,47?,48?,50?,51+,52?,53?,54-,55-,56-,57-,58-,59-,63-,64-/m0/s1
• InChIKey: SISZAMFKDVNLHG-BVSYNRLGSA-N
• XLogP: 6.12
• TPSA: 288.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1554.77
LogP ≤ 5	6.12
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]-20-cyclohexyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-27-(methoxymethyl)-N,N,3',3',4,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-12-propan-2-yloxy-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]-20-cyclohexyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-27-(methoxymethyl)-N,N,3',3',4,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-12-propan-2-yloxy-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 177257655) is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclohexyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-27-(methoxymethyl)-N,N,3',3',4,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-12-propan-2-yloxy-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]-20-cyclohexyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-27-(methoxymethyl)-N,N,3',3',4,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-12-propan-2-yloxy-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]-20-cyclohexyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-27-(methoxymethyl)-N,N,3',3',4,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-12-propan-2-yloxy-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 CC[C@H](C)[C@@H]1NC(=O)[C@H](COC)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H](C2CCCCC2)N(C)C(=O)C2(CC(C)(C)C2)NC(=O)[C@@H]2C[C@@H](OC(C)C)CN2C(=O)[C@H](CCC2CCC(Cl)C(Cl)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(C(F)(F)F)CC2)N2CC/C=C\C[C@@H](C2=O)N(C)C(=O)CN(C)C1=O.

What is the InChIKey of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclohexyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-27-(methoxymethyl)-N,N,3',3',4,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-12-propan-2-yloxy-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 SISZAMFKDVNLHG-BVSYNRLGSA-N. The full InChI is InChI=1S/C76H121Cl2F3N12O14/c1-16-46(4)63-71(103)87(10)41-62(96)88(11)55-25-21-18-22-34-92(70(55)102)58(36-48-26-30-50(31-27-48)76(79,80)81)69(101)86(9)40-60(94)82-54(33-29-47-28-32-52(77)53(78)35-47)67(99)93-39-51(107-45(2)3)37-56(93)66(98)84-75(43-74(5,6)44-75)73(105)91(14)64(49-23-19-17-20-24-49)72(104)90(13)57(68(100)85(7)8)38-61(95)89(12)59(42-106-15)65(97)83-63/h18,21,45-59,63-64H,16-17,19-20,22-44H2,1-15H3,(H,82,94)(H,83,97)(H,84,98)/b21-18-/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]-20-cyclohexyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-27-(methoxymethyl)-N,N,3',3',4,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-12-propan-2-yloxy-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]-20-cyclohexyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-27-(methoxymethyl)-N,N,3',3',4,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-12-propan-2-yloxy-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 1554.77 g/mol, XLogP of 6.12, 13 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]-20-cyclohexyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-27-(methoxymethyl)-N,N,3',3',4,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-12-propan-2-yloxy-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 177257655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).