5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylhepta-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

C31H47ClN8O10 — CID 91977086

IUPAC5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylhepta-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
SMILESCC(C)C=CC=CCC1NC(=O)C2CC(O)CNN2C(=O)COC(=O)C(C)(CO)NC(=O)C2CC(O)CNN2C(=O)C2CC(Cl)CNN2C1=O
InChIInChI=1S/C31H47ClN8O10/c1-17(2)7-5-4-6-8-21-28(47)40-24(9-18(32)12-33-40)29(48)39-23(11-20(43)14-35-39)27(46)37-31(3,16-41)30(49)50-15-25(44)38-22(26(45)36-21)10-19(42)13-34-38/h4-7,17-24,33-35,41-43H,8-16H2,1-3H3,(H,36,45)(H,37,46)
InChIKeyOHBCWVJHZZYAHJ-UHFFFAOYSA-N
MW727.22 g/mol
LogP-3.30
Rot. Bonds5

About 5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylhepta-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-(6-methylhepta-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 91977086) has the molecular formula C31H47ClN8O10 and a molecular weight of 727.22 g/mol. Its IUPAC name is 5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylhepta-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-(6-methylhepta-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 CID91977086
Molecular FormulaC31H47ClN8O10
Molecular Weight727.22 g/mol
Exact Mass726.31
IUPAC Name5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylhepta-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
SMILESCC(C)C=CC=CCC1NC(=O)C2CC(O)CNN2C(=O)COC(=O)C(C)(CO)NC(=O)C2CC(O)CNN2C(=O)C2CC(Cl)CNN2C1=O
InChIInChI=1S/C31H47ClN8O10/c1-17(2)7-5-4-6-8-21-28(47)40-24(9-18(32)12-33-40)29(48)39-23(11-20(43)14-35-39)27(46)37-31(3,16-41)30(49)50-15-25(44)38-22(26(45)36-21)10-19(42)13-34-38/h4-7,17-24,33-35,41-43H,8-16H2,1-3H3,(H,36,45)(H,37,46)
InChIKeyOHBCWVJHZZYAHJ-UHFFFAOYSA-N
XLogP-3.30
TPSA242.21 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.22
LogP ≤ 5-3.30
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-(6-methylhepta-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-(6-methylhepta-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-(6-methylhepta-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 91977086) is 5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylhepta-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-(6-methylhepta-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-(6-methylhepta-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 CC(C)C=CC=CCC1NC(=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-(6-methylhepta-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 OHBCWVJHZZYAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47ClN8O10/c1-17(2)7-5-4-6-8-21-28(47)40-24(9-18(32)12-33-40)29(48)39-23(11-20(43)14-35-39)27(46)37-31(3,16-41)30(49)50-15-25(44)38-22(26(45)36-21)10-19(42)13-34-38/h4-7,17-24,33-35,41-43H,8-16H2,1-3H3,(H,36,45)(H,37,46).
What are the key properties of 5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylhepta-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-(6-methylhepta-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 727.22 g/mol, XLogP of -3.30, 5 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-(6-methylhepta-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 91977086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).