(3R,6S,12S,14E,16S,18R)-6-[(4-hydroxy-3-iodophenyl)methyl]-3-(hydroxymethyl)-7,12,14,16,18-pentamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone

C27H38IN3O7 — CID 163023672

IUPAC(3R,6S,12S,14E,16S,18R)-6-[(4-hydroxy-3-iodophenyl)methyl]-3-(hydroxymethyl)-7,12,14,16,18-pentamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone
SMILESC/C1=C\[C@@H](C)C[C@@H](C)OC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)c(I)c2)N(C)C(=O)CNC(=O)[C@@H](C)C1
InChIInChI=1S/C27H38IN3O7/c1-15-8-16(2)10-18(4)38-27(37)21(14-32)30-26(36)22(12-19-6-7-23(33)20(28)11-19)31(5)24(34)13-29-25(35)17(3)9-15/h6-8,11,16-18,21-22,32-33H,9-10,12-14H2,1-5H3,(H,29,35)(H,30,36)/b15-8+/t16-,17+,18-,21-,22+/m1/s1
InChIKeyLQAKUUQGLPKZJX-YUWJKMNHSA-N
MW643.52 g/mol
LogP1.90
Rot. Bonds3

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

(3R,6S,12S,14E,16S,18R)-6-[(4-hydroxy-3-iodophenyl)methyl]-3-(hydroxymethyl)-7,12,14,16,18-pentamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone (PubChem CID 163023672) has the molecular formula C27H38IN3O7 and a molecular weight of 643.52 g/mol. Its IUPAC name is (3R,6S,12S,14E,16S,18R)-6-[(4-hydroxy-3-iodophenyl)methyl]-3-(hydroxymethyl)-7,12,14,16,18-pentamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3R,6S,12S,14E,16S,18R)-6-[(4-hydroxy-3-iodophenyl)methyl]-3-(hydroxymethyl)-7,12,14,16,18-pentamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone
PubChem CID163023672
Molecular FormulaC27H38IN3O7
Molecular Weight643.52 g/mol
Exact Mass643.18
IUPAC Name(3R,6S,12S,14E,16S,18R)-6-[(4-hydroxy-3-iodophenyl)methyl]-3-(hydroxymethyl)-7,12,14,16,18-pentamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone
SMILESC/C1=C\[C@@H](C)C[C@@H](C)OC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)c(I)c2)N(C)C(=O)CNC(=O)[C@@H](C)C1
InChIInChI=1S/C27H38IN3O7/c1-15-8-16(2)10-18(4)38-27(37)21(14-32)30-26(36)22(12-19-6-7-23(33)20(28)11-19)31(5)24(34)13-29-25(35)17(3)9-15/h6-8,11,16-18,21-22,32-33H,9-10,12-14H2,1-5H3,(H,29,35)(H,30,36)/b15-8+/t16-,17+,18-,21-,22+/m1/s1
InChIKeyLQAKUUQGLPKZJX-YUWJKMNHSA-N
XLogP1.90
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.52
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S,6R,12S,14E,16R,18S)-6-[(3-bromo-4-hydroxyphenyl)methyl]-3-(hydroxymethyl)-7,12,14,16,18-pentamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone
CID 163151387
(3S,6R,12S,14E,16R,18S)-6-[(3-chloro-4-hydroxyphenyl)methyl]-3-(hydroxymethyl)-7,12,14,16,18-pentamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone
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6-[(3-chloro-4-hydroxyphenyl)methyl]-9-(hydroxymethyl)-3,7,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone
CID 163173048
(3S,6R,9S,12S,16R,18S)-6-[(4-hydroxy-3-iodophenyl)methyl]-3,7,9,12,16,18-hexamethyl-14-methylidene-1-oxa-4,7,10-triazacyclooctadecane-2,5,8,11,15-pentone
CID 10258764
7-[(3-bromo-4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
CID 3811434
6-[(3-bromo-4-hydroxyphenyl)methyl]-3,7,9,12,16,18-hexamethyl-14-methylidene-1-oxa-4,7,10-triazacyclooctadecane-2,5,8,11,15-pentone
CID 85202313
(6S)-6-[(4-acetylphenyl)methyl]-1-methylpiperazine-2,5-dione
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(3R,9S,11S,13R,14S,16S)-14-hydroxy-3-[[3-iodo-4-tri(propan-2-yl)silyloxyphenyl]methyl]-4,9,11,13-tetramethyl-16-propan-2-yl-1-oxa-4,7-diazacyclohexadecane-2,5,8-trione
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CID 75091270
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4-(3-chloro-4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone
CID 163062702

Frequently Asked Questions

What is the IUPAC name of (3R,6S,12S,14E,16S,18R)-6-[(4-hydroxy-3-iodophenyl)methyl]-3-(hydroxymethyl)-7,12,14,16,18-pentamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone?
The IUPAC name of (3R,6S,12S,14E,16S,18R)-6-[(4-hydroxy-3-iodophenyl)methyl]-3-(hydroxymethyl)-7,12,14,16,18-pentamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone (CID 163023672) is (3R,6S,12S,14E,16S,18R)-6-[(4-hydroxy-3-iodophenyl)methyl]-3-(hydroxymethyl)-7,12,14,16,18-pentamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone.
What is the SMILES notation for (3R,6S,12S,14E,16S,18R)-6-[(4-hydroxy-3-iodophenyl)methyl]-3-(hydroxymethyl)-7,12,14,16,18-pentamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone?
The canonical SMILES for (3R,6S,12S,14E,16S,18R)-6-[(4-hydroxy-3-iodophenyl)methyl]-3-(hydroxymethyl)-7,12,14,16,18-pentamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone is C/C1=C\[C@@H](C)C[C@@H](C)OC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)c(I)c2)N(C)C(=O)CNC(=O)[C@@H](C)C1.
What is the InChIKey of (3R,6S,12S,14E,16S,18R)-6-[(4-hydroxy-3-iodophenyl)methyl]-3-(hydroxymethyl)-7,12,14,16,18-pentamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone?
The InChIKey is LQAKUUQGLPKZJX-YUWJKMNHSA-N. The full InChI is InChI=1S/C27H38IN3O7/c1-15-8-16(2)10-18(4)38-27(37)21(14-32)30-26(36)22(12-19-6-7-23(33)20(28)11-19)31(5)24(34)13-29-25(35)17(3)9-15/h6-8,11,16-18,21-22,32-33H,9-10,12-14H2,1-5H3,(H,29,35)(H,30,36)/b15-8+/t16-,17+,18-,21-,22+/m1/s1.
What are the key properties of (3R,6S,12S,14E,16S,18R)-6-[(4-hydroxy-3-iodophenyl)methyl]-3-(hydroxymethyl)-7,12,14,16,18-pentamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone?
(3R,6S,12S,14E,16S,18R)-6-[(4-hydroxy-3-iodophenyl)methyl]-3-(hydroxymethyl)-7,12,14,16,18-pentamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone has a molecular weight of 643.52 g/mol, XLogP of 1.90, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,12S,14E,16S,18R)-6-[(4-hydroxy-3-iodophenyl)methyl]-3-(hydroxymethyl)-7,12,14,16,18-pentamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone is sourced from PubChem (CID 163023672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).