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

C32H36Cl2N4O6 — CID 118433948

IUPAC(4R,7R,10S,15E)-4-(3-chloro-4-hydroxyphenyl)-7-[(2-chloro-1H-indol-3-yl)methyl]-8,10,15-trimethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone
SMILESC/C1=C\CCOC(=O)C[C@H](c2ccc(O)c(Cl)c2)NC(=O)[C@@H](Cc2c(Cl)[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)CC1
InChIInChI=1S/C32H36Cl2N4O6/c1-18-7-6-14-44-29(41)17-25(20-11-12-27(39)23(33)15-20)37-31(42)26(38(3)32(43)19(2)35-28(40)13-10-18)16-22-21-8-4-5-9-24(21)36-30(22)34/h4-5,7-9,11-12,15,19,25-26,36,39H,6,10,13-14,16-17H2,1-3H3,(H,35,40)(H,37,42)/b18-7+/t19-,25+,26+/m0/s1
InChIKeyWSJFGNZXWUOYAI-SWPZBHSGSA-N
MW643.57 g/mol
LogP4.98
Rot. Bonds3

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

(4R,7R,10S,15E)-4-(3-chloro-4-hydroxyphenyl)-7-[(2-chloro-1H-indol-3-yl)methyl]-8,10,15-trimethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone (PubChem CID 118433948) has the molecular formula C32H36Cl2N4O6 and a molecular weight of 643.57 g/mol. Its IUPAC name is (4R,7R,10S,15E)-4-(3-chloro-4-hydroxyphenyl)-7-[(2-chloro-1H-indol-3-yl)methyl]-8,10,15-trimethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone.

Molecular Properties

Compound Name(4R,7R,10S,15E)-4-(3-chloro-4-hydroxyphenyl)-7-[(2-chloro-1H-indol-3-yl)methyl]-8,10,15-trimethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone
PubChem CID118433948
Molecular FormulaC32H36Cl2N4O6
Molecular Weight643.57 g/mol
Exact Mass642.20
IUPAC Name(4R,7R,10S,15E)-4-(3-chloro-4-hydroxyphenyl)-7-[(2-chloro-1H-indol-3-yl)methyl]-8,10,15-trimethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone
SMILESC/C1=C\CCOC(=O)C[C@H](c2ccc(O)c(Cl)c2)NC(=O)[C@@H](Cc2c(Cl)[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)CC1
InChIInChI=1S/C32H36Cl2N4O6/c1-18-7-6-14-44-29(41)17-25(20-11-12-27(39)23(33)15-20)37-31(42)26(38(3)32(43)19(2)35-28(40)13-10-18)16-22-21-8-4-5-9-24(21)36-30(22)34/h4-5,7-9,11-12,15,19,25-26,36,39H,6,10,13-14,16-17H2,1-3H3,(H,35,40)(H,37,42)/b18-7+/t19-,25+,26+/m0/s1
InChIKeyWSJFGNZXWUOYAI-SWPZBHSGSA-N
XLogP4.98
TPSA140.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.57
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R,7R,10S,15E)-4-(3-chloro-4-hydroxyphenyl)-7-[(2-chloro-1H-indol-3-yl)methyl]-8,10,15-trimethyl-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,15E)-4-(3-chloro-4-hydroxyphenyl)-7-[(2-chloro-1H-indol-3-yl)methyl]-8,10,15-trimethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone?
The IUPAC name of (4R,7R,10S,15E)-4-(3-chloro-4-hydroxyphenyl)-7-[(2-chloro-1H-indol-3-yl)methyl]-8,10,15-trimethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone (CID 118433948) is (4R,7R,10S,15E)-4-(3-chloro-4-hydroxyphenyl)-7-[(2-chloro-1H-indol-3-yl)methyl]-8,10,15-trimethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone.
What is the SMILES notation for (4R,7R,10S,15E)-4-(3-chloro-4-hydroxyphenyl)-7-[(2-chloro-1H-indol-3-yl)methyl]-8,10,15-trimethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone?
The canonical SMILES for (4R,7R,10S,15E)-4-(3-chloro-4-hydroxyphenyl)-7-[(2-chloro-1H-indol-3-yl)methyl]-8,10,15-trimethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone is C/C1=C\CCOC(=O)C[C@H](c2ccc(O)c(Cl)c2)NC(=O)[C@@H](Cc2c(Cl)[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)CC1.
What is the InChIKey of (4R,7R,10S,15E)-4-(3-chloro-4-hydroxyphenyl)-7-[(2-chloro-1H-indol-3-yl)methyl]-8,10,15-trimethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone?
The InChIKey is WSJFGNZXWUOYAI-SWPZBHSGSA-N. The full InChI is InChI=1S/C32H36Cl2N4O6/c1-18-7-6-14-44-29(41)17-25(20-11-12-27(39)23(33)15-20)37-31(42)26(38(3)32(43)19(2)35-28(40)13-10-18)16-22-21-8-4-5-9-24(21)36-30(22)34/h4-5,7-9,11-12,15,19,25-26,36,39H,6,10,13-14,16-17H2,1-3H3,(H,35,40)(H,37,42)/b18-7+/t19-,25+,26+/m0/s1.
What are the key properties of (4R,7R,10S,15E)-4-(3-chloro-4-hydroxyphenyl)-7-[(2-chloro-1H-indol-3-yl)methyl]-8,10,15-trimethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone?
(4R,7R,10S,15E)-4-(3-chloro-4-hydroxyphenyl)-7-[(2-chloro-1H-indol-3-yl)methyl]-8,10,15-trimethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone has a molecular weight of 643.57 g/mol, XLogP of 4.98, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R,10S,15E)-4-(3-chloro-4-hydroxyphenyl)-7-[(2-chloro-1H-indol-3-yl)methyl]-8,10,15-trimethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone is sourced from PubChem (CID 118433948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).