(4R,7R,10S,13S,15E,17R,18R)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone

C35H44N4O6 — CID 25058784

IUPAC(4R,7R,10S,13S,15E,17R,18R)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone
SMILESC/C1=C\[C@@H](C)[C@@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1
InChIInChI=1S/C35H44N4O6/c1-20-15-21(2)24(5)45-32(41)18-30(25-11-13-27(40)14-12-25)38-34(43)31(17-26-19-36-29-10-8-7-9-28(26)29)39(6)35(44)23(4)37-33(42)22(3)16-20/h7-15,19,21-24,30-31,36,40H,16-18H2,1-6H3,(H,37,42)(H,38,43)/b20-15+/t21-,22+,23+,24-,30-,31-/m1/s1
InChIKeyNCRSWJPOFRASIF-HPUNWYTPSA-N
MW616.76 g/mol
LogP4.55
Rot. Bonds3

About (4R,7R,10S,13S,15E,17R,18R)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone

(4R,7R,10S,13S,15E,17R,18R)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone (PubChem CID 25058784) has the molecular formula C35H44N4O6 and a molecular weight of 616.76 g/mol. Its IUPAC name is (4R,7R,10S,13S,15E,17R,18R)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone.

Molecular Properties

Compound Name(4R,7R,10S,13S,15E,17R,18R)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone
PubChem CID25058784
Molecular FormulaC35H44N4O6
Molecular Weight616.76 g/mol
Exact Mass616.33
IUPAC Name(4R,7R,10S,13S,15E,17R,18R)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone
SMILESC/C1=C\[C@@H](C)[C@@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1
InChIInChI=1S/C35H44N4O6/c1-20-15-21(2)24(5)45-32(41)18-30(25-11-13-27(40)14-12-25)38-34(43)31(17-26-19-36-29-10-8-7-9-28(26)29)39(6)35(44)23(4)37-33(42)22(3)16-20/h7-15,19,21-24,30-31,36,40H,16-18H2,1-6H3,(H,37,42)(H,38,43)/b20-15+/t21-,22+,23+,24-,30-,31-/m1/s1
InChIKeyNCRSWJPOFRASIF-HPUNWYTPSA-N
XLogP4.55
TPSA140.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.76
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R,7R,10S,13S,15E,17R,18R)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7R,10S,13S,15E,17R,18R)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone?
The IUPAC name of (4R,7R,10S,13S,15E,17R,18R)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone (CID 25058784) is (4R,7R,10S,13S,15E,17R,18R)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone.
What is the SMILES notation for (4R,7R,10S,13S,15E,17R,18R)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone?
The canonical SMILES for (4R,7R,10S,13S,15E,17R,18R)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone is C/C1=C\[C@@H](C)[C@@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1.
What is the InChIKey of (4R,7R,10S,13S,15E,17R,18R)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone?
The InChIKey is NCRSWJPOFRASIF-HPUNWYTPSA-N. The full InChI is InChI=1S/C35H44N4O6/c1-20-15-21(2)24(5)45-32(41)18-30(25-11-13-27(40)14-12-25)38-34(43)31(17-26-19-36-29-10-8-7-9-28(26)29)39(6)35(44)23(4)37-33(42)22(3)16-20/h7-15,19,21-24,30-31,36,40H,16-18H2,1-6H3,(H,37,42)(H,38,43)/b20-15+/t21-,22+,23+,24-,30-,31-/m1/s1.
What are the key properties of (4R,7R,10S,13S,15E,17R,18R)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone?
(4R,7R,10S,13S,15E,17R,18R)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-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 (4R,7R,10S,13S,15E,17R,18R)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone is sourced from PubChem (CID 25058784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).