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

C35H43ClN4O6 — CID 86583366

IUPAC(4R,7R,10S,13S,15E,17R,18R)-7-[(2-chloro-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-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(Cl)[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1
InChIInChI=1S/C35H43ClN4O6/c1-19-15-20(2)23(5)46-31(42)18-29(24-11-13-25(41)14-12-24)39-34(44)30(17-27-26-9-7-8-10-28(26)38-32(27)36)40(6)35(45)22(4)37-33(43)21(3)16-19/h7-15,20-23,29-30,38,41H,16-18H2,1-6H3,(H,37,43)(H,39,44)/b19-15+/t20-,21+,22+,23-,29-,30-/m1/s1
InChIKeyIWARTZQXZZVCBY-AJVIBBBTSA-N
MW651.20 g/mol
LogP5.20
Rot. Bonds3

About (4R,7R,10S,13S,15E,17R,18R)-7-[(2-chloro-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-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)-7-[(2-chloro-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone (PubChem CID 86583366) has the molecular formula C35H43ClN4O6 and a molecular weight of 651.20 g/mol. Its IUPAC name is (4R,7R,10S,13S,15E,17R,18R)-7-[(2-chloro-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-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)-7-[(2-chloro-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone
PubChem CID86583366
Molecular FormulaC35H43ClN4O6
Molecular Weight651.20 g/mol
Exact Mass650.29
IUPAC Name(4R,7R,10S,13S,15E,17R,18R)-7-[(2-chloro-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-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(Cl)[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1
InChIInChI=1S/C35H43ClN4O6/c1-19-15-20(2)23(5)46-31(42)18-29(24-11-13-25(41)14-12-24)39-34(44)30(17-27-26-9-7-8-10-28(26)38-32(27)36)40(6)35(45)22(4)37-33(43)21(3)16-19/h7-15,20-23,29-30,38,41H,16-18H2,1-6H3,(H,37,43)(H,39,44)/b19-15+/t20-,21+,22+,23-,29-,30-/m1/s1
InChIKeyIWARTZQXZZVCBY-AJVIBBBTSA-N
XLogP5.20
TPSA140.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.20
LogP ≤ 55.20
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)-7-[(2-chloro-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-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)-7-[(2-chloro-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-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)-7-[(2-chloro-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone (CID 86583366) is (4R,7R,10S,13S,15E,17R,18R)-7-[(2-chloro-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-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)-7-[(2-chloro-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-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)-7-[(2-chloro-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-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(Cl)[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)-7-[(2-chloro-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone?
The InChIKey is IWARTZQXZZVCBY-AJVIBBBTSA-N. The full InChI is InChI=1S/C35H43ClN4O6/c1-19-15-20(2)23(5)46-31(42)18-29(24-11-13-25(41)14-12-24)39-34(44)30(17-27-26-9-7-8-10-28(26)38-32(27)36)40(6)35(45)22(4)37-33(43)21(3)16-19/h7-15,20-23,29-30,38,41H,16-18H2,1-6H3,(H,37,43)(H,39,44)/b19-15+/t20-,21+,22+,23-,29-,30-/m1/s1.
What are the key properties of (4R,7R,10S,13S,15E,17R,18R)-7-[(2-chloro-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-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)-7-[(2-chloro-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-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 651.20 g/mol, XLogP of 5.20, 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)-7-[(2-chloro-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-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 86583366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).