(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

C27H38ClN3O7 — CID 163132237

IUPAC(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
SMILESC/C1=C\[C@H](C)C[C@H](C)OC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)c(Cl)c2)N(C)C(=O)CNC(=O)[C@@H](C)C1
InChIInChI=1S/C27H38ClN3O7/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+/m0/s1
InChIKeyGOVFPWGDEQWZHZ-OOZVTPSZSA-N
MW552.07 g/mol
LogP1.95
Rot. Bonds3

About (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

(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 (PubChem CID 163132237) has the molecular formula C27H38ClN3O7 and a molecular weight of 552.07 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163132237
Molecular FormulaC27H38ClN3O7
Molecular Weight552.07 g/mol
Exact Mass551.24
IUPAC Name(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
SMILESC/C1=C\[C@H](C)C[C@H](C)OC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)c(Cl)c2)N(C)C(=O)CNC(=O)[C@@H](C)C1
InChIInChI=1S/C27H38ClN3O7/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+/m0/s1
InChIKeyGOVFPWGDEQWZHZ-OOZVTPSZSA-N
XLogP1.95
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.07
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
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CID 163173048
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
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(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
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 163132237) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C1=C\[C@H](C)C[C@H](C)OC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)c(Cl)c2)N(C)C(=O)CNC(=O)[C@@H](C)C1.
What is the InChIKey of (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?
The InChIKey is GOVFPWGDEQWZHZ-OOZVTPSZSA-N. The full InChI is InChI=1S/C27H38ClN3O7/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+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 552.07 g/mol, XLogP of 1.95, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163132237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).