methyl (10S)-17-chloro-33-fluoro-10-[(4-methoxyphenyl)methoxy]-5,10,13,14,22-pentamethyl-28-oxa-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylate

C47H49ClFN5O5 — CID 164530129

About methyl (10S)-17-chloro-33-fluoro-10-[(4-methoxyphenyl)methoxy]-5,10,13,14,22-pentamethyl-28-oxa-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylate

methyl (10S)-17-chloro-33-fluoro-10-[(4-methoxyphenyl)methoxy]-5,10,13,14,22-pentamethyl-28-oxa-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylate (PubChem CID 164530129) has the molecular formula C47H49ClFN5O5 and a molecular weight of 818.39 g/mol. Its IUPAC name is methyl (10S)-17-chloro-33-fluoro-10-[(4-methoxyphenyl)methoxy]-5,10,13,14,22-pentamethyl-28-oxa-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylate.

Molecular Properties

• Compound Name: methyl (10S)-17-chloro-33-fluoro-10-[(4-methoxyphenyl)methoxy]-5,10,13,14,22-pentamethyl-28-oxa-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylate
• PubChem CID: 164530129
• Molecular Formula: C47H49ClFN5O5
• Molecular Weight: 818.39 g/mol
• Exact Mass: 817.34
• IUPAC Name: methyl (10S)-17-chloro-33-fluoro-10-[(4-methoxyphenyl)methoxy]-5,10,13,14,22-pentamethyl-28-oxa-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylate
• SMILES: COC(=O)c1c(C)c2c3c(Cl)ccc2n1CCCOc1cc(cc2cc(F)ccc12)CCc1cc(nn1C)CC[C@](C)(OCc1ccc(OC)cc1)c1nn(C)c(C)c1-3
• InChI: InChI=1S/C47H49ClFN5O5/c1-28-41-39-18-17-38(48)43(41)42-29(2)52(4)51-45(42)47(3,59-27-30-10-14-36(56-6)15-11-30)20-19-34-26-35(53(5)50-34)13-9-31-23-32-25-33(49)12-16-37(32)40(24-31)58-22-8-21-54(39)44(28)46(55)57-7/h10-12,14-18,23-26H,8-9,13,19-22,27H2,1-7H3/t47-/m0/s1
• InChIKey: XGWLFGMCGQYBAZ-MFERNQICSA-N
• XLogP: 9.77
• TPSA: 94.56 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.39
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (10S)-17-chloro-33-fluoro-10-[(4-methoxyphenyl)methoxy]-5,10,13,14,22-pentamethyl-28-oxa-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylate?

The IUPAC name of methyl (10S)-17-chloro-33-fluoro-10-[(4-methoxyphenyl)methoxy]-5,10,13,14,22-pentamethyl-28-oxa-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylate (CID 164530129) is methyl (10S)-17-chloro-33-fluoro-10-[(4-methoxyphenyl)methoxy]-5,10,13,14,22-pentamethyl-28-oxa-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylate.

What is the SMILES notation for methyl (10S)-17-chloro-33-fluoro-10-[(4-methoxyphenyl)methoxy]-5,10,13,14,22-pentamethyl-28-oxa-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylate?

The canonical SMILES for methyl (10S)-17-chloro-33-fluoro-10-[(4-methoxyphenyl)methoxy]-5,10,13,14,22-pentamethyl-28-oxa-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylate is COC(=O)c1c(C)c2c3c(Cl)ccc2n1CCCOc1cc(cc2cc(F)ccc12)CCc1cc(nn1C)CC[C@](C)(OCc1ccc(OC)cc1)c1nn(C)c(C)c1-3.

What is the InChIKey of methyl (10S)-17-chloro-33-fluoro-10-[(4-methoxyphenyl)methoxy]-5,10,13,14,22-pentamethyl-28-oxa-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylate?

The InChIKey is XGWLFGMCGQYBAZ-MFERNQICSA-N. The full InChI is InChI=1S/C47H49ClFN5O5/c1-28-41-39-18-17-38(48)43(41)42-29(2)52(4)51-45(42)47(3,59-27-30-10-14-36(56-6)15-11-30)20-19-34-26-35(53(5)50-34)13-9-31-23-32-25-33(49)12-16-37(32)40(24-31)58-22-8-21-54(39)44(28)46(55)57-7/h10-12,14-18,23-26H,8-9,13,19-22,27H2,1-7H3/t47-/m0/s1.

What are the key properties of methyl (10S)-17-chloro-33-fluoro-10-[(4-methoxyphenyl)methoxy]-5,10,13,14,22-pentamethyl-28-oxa-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylate?

methyl (10S)-17-chloro-33-fluoro-10-[(4-methoxyphenyl)methoxy]-5,10,13,14,22-pentamethyl-28-oxa-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylate has a molecular weight of 818.39 g/mol, XLogP of 9.77, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (10S)-17-chloro-33-fluoro-10-[(4-methoxyphenyl)methoxy]-5,10,13,14,22-pentamethyl-28-oxa-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylate is sourced from PubChem (CID 164530129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).