(7R,11R)-19-hydroxy-20-[(1S,3S)-3-[(2R)-2-hydroxy-2-(3-hydroxypropoxy)ethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one

C41H56N4O8 — CID 163038362

About (7R,11R)-19-hydroxy-20-[(1S,3S)-3-[(2R)-2-hydroxy-2-(3-hydroxypropoxy)ethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one

(7R,11R)-19-hydroxy-20-[(1S,3S)-3-[(2R)-2-hydroxy-2-(3-hydroxypropoxy)ethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one (PubChem CID 163038362) has the molecular formula C41H56N4O8 and a molecular weight of 732.92 g/mol. Its IUPAC name is (7R,11R)-19-hydroxy-20-[(1S,3S)-3-[(2R)-2-hydroxy-2-(3-hydroxypropoxy)ethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one.

Molecular Properties

• Compound Name: (7R,11R)-19-hydroxy-20-[(1S,3S)-3-[(2R)-2-hydroxy-2-(3-hydroxypropoxy)ethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one
• PubChem CID: 163038362
• Molecular Formula: C41H56N4O8
• Molecular Weight: 732.92 g/mol
• Exact Mass: 732.41
• IUPAC Name: (7R,11R)-19-hydroxy-20-[(1S,3S)-3-[(2R)-2-hydroxy-2-(3-hydroxypropoxy)ethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one
• SMILES: C/N=C1/NC#CC[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)OCCCO)C3)c2)N1
• InChI: InChI=1S/C41H56N4O8/c1-42-27-40(17-15-30(25-40)24-37(49)52-20-8-19-46)53-35-22-28-9-4-5-12-36(48)41(26-29-13-14-33(47)34(23-29)51-3)16-6-10-31(41)11-7-18-44-39(43-2)45-32(21-28)38(35)50/h5,12-14,21-23,30-31,37,42,46-47,49-50H,4,6,8-11,15-17,19-20,24-27H2,1-3H3,(H2,43,44,45)/t30-,31-,37-,40+,41-/m1/s1
• InChIKey: IHXDXRQEXQLHLI-OSFMJOJXSA-N
• XLogP: 4.79
• TPSA: 174.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.92
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R,11R)-19-hydroxy-20-[(1S,3S)-3-[(2R)-2-hydroxy-2-(3-hydroxypropoxy)ethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one?

The IUPAC name of (7R,11R)-19-hydroxy-20-[(1S,3S)-3-[(2R)-2-hydroxy-2-(3-hydroxypropoxy)ethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one (CID 163038362) is (7R,11R)-19-hydroxy-20-[(1S,3S)-3-[(2R)-2-hydroxy-2-(3-hydroxypropoxy)ethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one.

What is the SMILES notation for (7R,11R)-19-hydroxy-20-[(1S,3S)-3-[(2R)-2-hydroxy-2-(3-hydroxypropoxy)ethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one?

The canonical SMILES for (7R,11R)-19-hydroxy-20-[(1S,3S)-3-[(2R)-2-hydroxy-2-(3-hydroxypropoxy)ethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one is C/N=C1/NC#CC[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)OCCCO)C3)c2)N1.

What is the InChIKey of (7R,11R)-19-hydroxy-20-[(1S,3S)-3-[(2R)-2-hydroxy-2-(3-hydroxypropoxy)ethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one?

The InChIKey is IHXDXRQEXQLHLI-OSFMJOJXSA-N. The full InChI is InChI=1S/C41H56N4O8/c1-42-27-40(17-15-30(25-40)24-37(49)52-20-8-19-46)53-35-22-28-9-4-5-12-36(48)41(26-29-13-14-33(47)34(23-29)51-3)16-6-10-31(41)11-7-18-44-39(43-2)45-32(21-28)38(35)50/h5,12-14,21-23,30-31,37,42,46-47,49-50H,4,6,8-11,15-17,19-20,24-27H2,1-3H3,(H2,43,44,45)/t30-,31-,37-,40+,41-/m1/s1.

What are the key properties of (7R,11R)-19-hydroxy-20-[(1S,3S)-3-[(2R)-2-hydroxy-2-(3-hydroxypropoxy)ethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one?

(7R,11R)-19-hydroxy-20-[(1S,3S)-3-[(2R)-2-hydroxy-2-(3-hydroxypropoxy)ethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one has a molecular weight of 732.92 g/mol, XLogP of 4.79, 13 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,11R)-19-hydroxy-20-[(1S,3S)-3-[(2R)-2-hydroxy-2-(3-hydroxypropoxy)ethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one is sourced from PubChem (CID 163038362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).