(7R,11S)-21-[(1R,3R)-3-[(2R)-2-cyclohexyloxy-2-hydroxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-20-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-17-methylimino-13,14-dithia-16,18-diazatricyclo[17.3.1.07,11]tricosa-1(23),4,19,21-tetraen-6-one

C43H62N4O7S2 — CID 163054297

About (7R,11S)-21-[(1R,3R)-3-[(2R)-2-cyclohexyloxy-2-hydroxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-20-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-17-methylimino-13,14-dithia-16,18-diazatricyclo[17.3.1.07,11]tricosa-1(23),4,19,21-tetraen-6-one

(7R,11S)-21-[(1R,3R)-3-[(2R)-2-cyclohexyloxy-2-hydroxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-20-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-17-methylimino-13,14-dithia-16,18-diazatricyclo[17.3.1.07,11]tricosa-1(23),4,19,21-tetraen-6-one (PubChem CID 163054297) has the molecular formula C43H62N4O7S2 and a molecular weight of 811.12 g/mol. Its IUPAC name is (7R,11S)-21-[(1R,3R)-3-[(2R)-2-cyclohexyloxy-2-hydroxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-20-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-17-methylimino-13,14-dithia-16,18-diazatricyclo[17.3.1.07,11]tricosa-1(23),4,19,21-tetraen-6-one.

Molecular Properties

• Compound Name: (7R,11S)-21-[(1R,3R)-3-[(2R)-2-cyclohexyloxy-2-hydroxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-20-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-17-methylimino-13,14-dithia-16,18-diazatricyclo[17.3.1.07,11]tricosa-1(23),4,19,21-tetraen-6-one
• PubChem CID: 163054297
• Molecular Formula: C43H62N4O7S2
• Molecular Weight: 811.12 g/mol
• Exact Mass: 810.41
• IUPAC Name: (7R,11S)-21-[(1R,3R)-3-[(2R)-2-cyclohexyloxy-2-hydroxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-20-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-17-methylimino-13,14-dithia-16,18-diazatricyclo[17.3.1.07,11]tricosa-1(23),4,19,21-tetraen-6-one
• SMILES: C/N=C1\NCSSC[C@H]2CCC[C@]2(Cc2ccc(O)c(OC)c2)C(=O)C=CCCc2cc(c(O)c(O[C@]3(CNC)CC[C@@H](C[C@H](O)OC4CCCCC4)C3)c2)N1
• InChI: InChI=1S/C43H62N4O7S2/c1-44-27-42(19-17-31(24-42)23-39(50)53-33-12-5-4-6-13-33)54-37-21-29-10-7-8-14-38(49)43(25-30-15-16-35(48)36(22-30)52-3)18-9-11-32(43)26-55-56-28-46-41(45-2)47-34(20-29)40(37)51/h8,14-16,20-22,31-33,39,44,48,50-51H,4-7,9-13,17-19,23-28H2,1-3H3,(H2,45,46,47)/t31-,32+,39+,42+,43+/m0/s1
• InChIKey: CGUMHYAOPAUYAJ-BFLSMQDASA-N
• XLogP: 7.73
• TPSA: 153.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	811.12
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R,11S)-21-[(1R,3R)-3-[(2R)-2-cyclohexyloxy-2-hydroxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-20-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-17-methylimino-13,14-dithia-16,18-diazatricyclo[17.3.1.07,11]tricosa-1(23),4,19,21-tetraen-6-one?

The IUPAC name of (7R,11S)-21-[(1R,3R)-3-[(2R)-2-cyclohexyloxy-2-hydroxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-20-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-17-methylimino-13,14-dithia-16,18-diazatricyclo[17.3.1.07,11]tricosa-1(23),4,19,21-tetraen-6-one (CID 163054297) is (7R,11S)-21-[(1R,3R)-3-[(2R)-2-cyclohexyloxy-2-hydroxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-20-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-17-methylimino-13,14-dithia-16,18-diazatricyclo[17.3.1.07,11]tricosa-1(23),4,19,21-tetraen-6-one.

What is the SMILES notation for (7R,11S)-21-[(1R,3R)-3-[(2R)-2-cyclohexyloxy-2-hydroxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-20-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-17-methylimino-13,14-dithia-16,18-diazatricyclo[17.3.1.07,11]tricosa-1(23),4,19,21-tetraen-6-one?

The canonical SMILES for (7R,11S)-21-[(1R,3R)-3-[(2R)-2-cyclohexyloxy-2-hydroxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-20-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-17-methylimino-13,14-dithia-16,18-diazatricyclo[17.3.1.07,11]tricosa-1(23),4,19,21-tetraen-6-one is C/N=C1\NCSSC[C@H]2CCC[C@]2(Cc2ccc(O)c(OC)c2)C(=O)C=CCCc2cc(c(O)c(O[C@]3(CNC)CC[C@@H](C[C@H](O)OC4CCCCC4)C3)c2)N1.

What is the InChIKey of (7R,11S)-21-[(1R,3R)-3-[(2R)-2-cyclohexyloxy-2-hydroxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-20-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-17-methylimino-13,14-dithia-16,18-diazatricyclo[17.3.1.07,11]tricosa-1(23),4,19,21-tetraen-6-one?

The InChIKey is CGUMHYAOPAUYAJ-BFLSMQDASA-N. The full InChI is InChI=1S/C43H62N4O7S2/c1-44-27-42(19-17-31(24-42)23-39(50)53-33-12-5-4-6-13-33)54-37-21-29-10-7-8-14-38(49)43(25-30-15-16-35(48)36(22-30)52-3)18-9-11-32(43)26-55-56-28-46-41(45-2)47-34(20-29)40(37)51/h8,14-16,20-22,31-33,39,44,48,50-51H,4-7,9-13,17-19,23-28H2,1-3H3,(H2,45,46,47)/t31-,32+,39+,42+,43+/m0/s1.

What are the key properties of (7R,11S)-21-[(1R,3R)-3-[(2R)-2-cyclohexyloxy-2-hydroxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-20-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-17-methylimino-13,14-dithia-16,18-diazatricyclo[17.3.1.07,11]tricosa-1(23),4,19,21-tetraen-6-one?

(7R,11S)-21-[(1R,3R)-3-[(2R)-2-cyclohexyloxy-2-hydroxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-20-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-17-methylimino-13,14-dithia-16,18-diazatricyclo[17.3.1.07,11]tricosa-1(23),4,19,21-tetraen-6-one has a molecular weight of 811.12 g/mol, XLogP of 7.73, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,11S)-21-[(1R,3R)-3-[(2R)-2-cyclohexyloxy-2-hydroxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-20-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-17-methylimino-13,14-dithia-16,18-diazatricyclo[17.3.1.07,11]tricosa-1(23),4,19,21-tetraen-6-one is sourced from PubChem (CID 163054297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).