5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-[(2E,4E)-6-methylocta-2,4-dienyl]-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone

C32H49ClN8O10 — CID 152772186

IUPAC5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-[(2E,4E)-6-methylocta-2,4-dienyl]-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone
SMILESCCC(C)/C=C/C=C/CC1NC(=O)C2CC(O)CNN2C(=O)COC(=O)C(C)(CO)NC(=O)C2CC(O)CNN2C(=O)C2CC(Cl)CNN2C1=O
InChIInChI=1S/C32H49ClN8O10/c1-4-18(2)8-6-5-7-9-22-29(48)41-25(10-19(33)13-34-41)30(49)40-24(12-21(44)15-36-40)28(47)38-32(3,17-42)31(50)51-16-26(45)39-23(27(46)37-22)11-20(43)14-35-39/h5-8,18-25,34-36,42-44H,4,9-17H2,1-3H3,(H,37,46)(H,38,47)/b7-5+,8-6+
InChIKeyZMXLUTHDKBRUFP-KQQUZDAGSA-N
MW741.24 g/mol
LogP-2.91
Rot. Bonds6

About 5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-[(2E,4E)-6-methylocta-2,4-dienyl]-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone

5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-[(2E,4E)-6-methylocta-2,4-dienyl]-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone (PubChem CID 152772186) has the molecular formula C32H49ClN8O10 and a molecular weight of 741.24 g/mol. Its IUPAC name is 5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-[(2E,4E)-6-methylocta-2,4-dienyl]-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone.

Molecular Properties

Compound Name5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-[(2E,4E)-6-methylocta-2,4-dienyl]-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone
PubChem CID152772186
Molecular FormulaC32H49ClN8O10
Molecular Weight741.24 g/mol
Exact Mass740.33
IUPAC Name5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-[(2E,4E)-6-methylocta-2,4-dienyl]-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone
SMILESCCC(C)/C=C/C=C/CC1NC(=O)C2CC(O)CNN2C(=O)COC(=O)C(C)(CO)NC(=O)C2CC(O)CNN2C(=O)C2CC(Cl)CNN2C1=O
InChIInChI=1S/C32H49ClN8O10/c1-4-18(2)8-6-5-7-9-22-29(48)41-25(10-19(33)13-34-41)30(49)40-24(12-21(44)15-36-40)28(47)38-32(3,17-42)31(50)51-16-26(45)39-23(27(46)37-22)11-20(43)14-35-39/h5-8,18-25,34-36,42-44H,4,9-17H2,1-3H3,(H,37,46)(H,38,47)/b7-5+,8-6+
InChIKeyZMXLUTHDKBRUFP-KQQUZDAGSA-N
XLogP-2.91
TPSA242.21 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.24
LogP ≤ 5-2.91
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-[(2E,4E)-6-methylocta-2,4-dienyl]-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-[(2E,4E)-6-methylocta-2,4-dienyl]-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone?
The IUPAC name of 5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-[(2E,4E)-6-methylocta-2,4-dienyl]-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone (CID 152772186) is 5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-[(2E,4E)-6-methylocta-2,4-dienyl]-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone.
What is the SMILES notation for 5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-[(2E,4E)-6-methylocta-2,4-dienyl]-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone?
The canonical SMILES for 5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-[(2E,4E)-6-methylocta-2,4-dienyl]-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone is CCC(C)/C=C/C=C/CC1NC(=O)C2CC(O)CNN2C(=O)COC(=O)C(C)(CO)NC(=O)C2CC(O)CNN2C(=O)C2CC(Cl)CNN2C1=O.
What is the InChIKey of 5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-[(2E,4E)-6-methylocta-2,4-dienyl]-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone?
The InChIKey is ZMXLUTHDKBRUFP-KQQUZDAGSA-N. The full InChI is InChI=1S/C32H49ClN8O10/c1-4-18(2)8-6-5-7-9-22-29(48)41-25(10-19(33)13-34-41)30(49)40-24(12-21(44)15-36-40)28(47)38-32(3,17-42)31(50)51-16-26(45)39-23(27(46)37-22)11-20(43)14-35-39/h5-8,18-25,34-36,42-44H,4,9-17H2,1-3H3,(H,37,46)(H,38,47)/b7-5+,8-6+.
What are the key properties of 5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-[(2E,4E)-6-methylocta-2,4-dienyl]-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone?
5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-[(2E,4E)-6-methylocta-2,4-dienyl]-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone has a molecular weight of 741.24 g/mol, XLogP of -2.91, 6 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-[(2E,4E)-6-methylocta-2,4-dienyl]-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone is sourced from PubChem (CID 152772186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).