(10S,13S,15E,17R)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,10,13,15,17-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone

C35H44N4O6 — CID 143053504

About (10S,13S,15E,17R)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,10,13,15,17-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone

(10S,13S,15E,17R)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,10,13,15,17-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone (PubChem CID 143053504) has the molecular formula C35H44N4O6 and a molecular weight of 616.76 g/mol. Its IUPAC name is (10S,13S,15E,17R)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,10,13,15,17-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone.

Molecular Properties

• Compound Name: (10S,13S,15E,17R)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,10,13,15,17-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
• PubChem CID: 143053504
• Molecular Formula: C35H44N4O6
• Molecular Weight: 616.76 g/mol
• Exact Mass: 616.33
• IUPAC Name: (10S,13S,15E,17R)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,10,13,15,17-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
• SMILES: C/C1=C\[C@H](C)CCOC(=O)CC(c2ccc(O)cc2)NC(=O)C(Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1
• InChI: InChI=1S/C35H44N4O6/c1-21-14-15-45-32(41)19-30(25-10-12-27(40)13-11-25)38-34(43)31(18-26-20-36-29-9-7-6-8-28(26)29)39(5)35(44)24(4)37-33(42)23(3)17-22(2)16-21/h6-13,16,20-21,23-24,30-31,36,40H,14-15,17-19H2,1-5H3,(H,37,42)(H,38,43)/b22-16+/t21-,23+,24+,30?,31?/m1/s1
• InChIKey: CLRFMEUAGGJMQL-GDJCIORBSA-N
• XLogP: 4.55
• TPSA: 140.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.76
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10S,13S,15E,17R)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,10,13,15,17-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone?

The IUPAC name of (10S,13S,15E,17R)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,10,13,15,17-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone (CID 143053504) is (10S,13S,15E,17R)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,10,13,15,17-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone.

What is the SMILES notation for (10S,13S,15E,17R)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,10,13,15,17-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone?

The canonical SMILES for (10S,13S,15E,17R)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,10,13,15,17-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone is C/C1=C\[C@H](C)CCOC(=O)CC(c2ccc(O)cc2)NC(=O)C(Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1.

What is the InChIKey of (10S,13S,15E,17R)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,10,13,15,17-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone?

The InChIKey is CLRFMEUAGGJMQL-GDJCIORBSA-N. The full InChI is InChI=1S/C35H44N4O6/c1-21-14-15-45-32(41)19-30(25-10-12-27(40)13-11-25)38-34(43)31(18-26-20-36-29-9-7-6-8-28(26)29)39(5)35(44)24(4)37-33(42)23(3)17-22(2)16-21/h6-13,16,20-21,23-24,30-31,36,40H,14-15,17-19H2,1-5H3,(H,37,42)(H,38,43)/b22-16+/t21-,23+,24+,30?,31?/m1/s1.

What are the key properties of (10S,13S,15E,17R)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,10,13,15,17-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone?

(10S,13S,15E,17R)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,10,13,15,17-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone has a molecular weight of 616.76 g/mol, XLogP of 4.55, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,13S,15E,17R)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,10,13,15,17-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone is sourced from PubChem (CID 143053504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).