(14Z)-6-[(4-hydroxy-3-iodophenyl)methyl]-3,7,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone

C27H38IN3O6 — CID 5469061

IUPAC(14Z)-6-[(4-hydroxy-3-iodophenyl)methyl]-3,7,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone
SMILESC/C1=C/C(C)CC(C)OC(=O)C(C)NC(=O)C(Cc2ccc(O)c(I)c2)N(C)C(=O)CNC(=O)C(C)C1
InChIInChI=1S/C27H38IN3O6/c1-15-9-16(2)11-18(4)37-27(36)19(5)30-26(35)22(13-20-7-8-23(32)21(28)12-20)31(6)24(33)14-29-25(34)17(3)10-15/h7-9,12,16-19,22,32H,10-11,13-14H2,1-6H3,(H,29,34)(H,30,35)/b15-9-
InChIKeyOXZSDRMSCOSPIT-DHDCSXOGSA-N
MW627.52 g/mol
LogP2.93
Rot. Bonds2

About (14Z)-6-[(4-hydroxy-3-iodophenyl)methyl]-3,7,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone

(14Z)-6-[(4-hydroxy-3-iodophenyl)methyl]-3,7,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone (PubChem CID 5469061) has the molecular formula C27H38IN3O6 and a molecular weight of 627.52 g/mol. Its IUPAC name is (14Z)-6-[(4-hydroxy-3-iodophenyl)methyl]-3,7,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone.

Molecular Properties

Compound Name(14Z)-6-[(4-hydroxy-3-iodophenyl)methyl]-3,7,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone
PubChem CID5469061
Molecular FormulaC27H38IN3O6
Molecular Weight627.52 g/mol
Exact Mass627.18
IUPAC Name(14Z)-6-[(4-hydroxy-3-iodophenyl)methyl]-3,7,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone
SMILESC/C1=C/C(C)CC(C)OC(=O)C(C)NC(=O)C(Cc2ccc(O)c(I)c2)N(C)C(=O)CNC(=O)C(C)C1
InChIInChI=1S/C27H38IN3O6/c1-15-9-16(2)11-18(4)37-27(36)19(5)30-26(35)22(13-20-7-8-23(32)21(28)12-20)31(6)24(33)14-29-25(34)17(3)10-15/h7-9,12,16-19,22,32H,10-11,13-14H2,1-6H3,(H,29,34)(H,30,35)/b15-9-
InChIKeyOXZSDRMSCOSPIT-DHDCSXOGSA-N
XLogP2.93
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.52
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (14Z)-6-[(4-hydroxy-3-iodophenyl)methyl]-3,7,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone?
The IUPAC name of (14Z)-6-[(4-hydroxy-3-iodophenyl)methyl]-3,7,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone (CID 5469061) is (14Z)-6-[(4-hydroxy-3-iodophenyl)methyl]-3,7,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone.
What is the SMILES notation for (14Z)-6-[(4-hydroxy-3-iodophenyl)methyl]-3,7,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone?
The canonical SMILES for (14Z)-6-[(4-hydroxy-3-iodophenyl)methyl]-3,7,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone is C/C1=C/C(C)CC(C)OC(=O)C(C)NC(=O)C(Cc2ccc(O)c(I)c2)N(C)C(=O)CNC(=O)C(C)C1.
What is the InChIKey of (14Z)-6-[(4-hydroxy-3-iodophenyl)methyl]-3,7,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone?
The InChIKey is OXZSDRMSCOSPIT-DHDCSXOGSA-N. The full InChI is InChI=1S/C27H38IN3O6/c1-15-9-16(2)11-18(4)37-27(36)19(5)30-26(35)22(13-20-7-8-23(32)21(28)12-20)31(6)24(33)14-29-25(34)17(3)10-15/h7-9,12,16-19,22,32H,10-11,13-14H2,1-6H3,(H,29,34)(H,30,35)/b15-9-.
What are the key properties of (14Z)-6-[(4-hydroxy-3-iodophenyl)methyl]-3,7,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone?
(14Z)-6-[(4-hydroxy-3-iodophenyl)methyl]-3,7,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone has a molecular weight of 627.52 g/mol, XLogP of 2.93, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (14Z)-6-[(4-hydroxy-3-iodophenyl)methyl]-3,7,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone is sourced from PubChem (CID 5469061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).