5-chloro-15-hydroxy-23-(hydroxymethyl)-23-methyl-10-[(2E,4E)-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

C31H47ClN8O9 — CID 134741983

IUPAC5-chloro-15-hydroxy-23-(hydroxymethyl)-23-methyl-10-[(2E,4E)-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=C/C=C/CC1NC(=O)C2CC(O)CNN2C(=O)COC(=O)C(C)(CO)NC(=O)C2CCCNN2C(=O)C2CC(Cl)CNN2C1=O
InChIInChI=1S/C31H47ClN8O9/c1-18(2)8-5-4-6-9-21-28(46)40-24(12-19(32)14-34-40)29(47)39-22(10-7-11-33-39)27(45)37-31(3,17-41)30(48)49-16-25(43)38-23(26(44)36-21)13-20(42)15-35-38/h4-6,8,18-24,33-35,41-42H,7,9-17H2,1-3H3,(H,36,44)(H,37,45)/b6-4+,8-5+
InChIKeyJQWUSEVRGIXWTP-HLQBBKRNSA-N
MW711.22 g/mol
LogP-2.27
Rot. Bonds5

About 5-chloro-15-hydroxy-23-(hydroxymethyl)-23-methyl-10-[(2E,4E)-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-hydroxy-23-(hydroxymethyl)-23-methyl-10-[(2E,4E)-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 134741983) has the molecular formula C31H47ClN8O9 and a molecular weight of 711.22 g/mol. Its IUPAC name is 5-chloro-15-hydroxy-23-(hydroxymethyl)-23-methyl-10-[(2E,4E)-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-hydroxy-23-(hydroxymethyl)-23-methyl-10-[(2E,4E)-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 CID134741983
Molecular FormulaC31H47ClN8O9
Molecular Weight711.22 g/mol
Exact Mass710.32
IUPAC Name5-chloro-15-hydroxy-23-(hydroxymethyl)-23-methyl-10-[(2E,4E)-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=C/C=C/CC1NC(=O)C2CC(O)CNN2C(=O)COC(=O)C(C)(CO)NC(=O)C2CCCNN2C(=O)C2CC(Cl)CNN2C1=O
InChIInChI=1S/C31H47ClN8O9/c1-18(2)8-5-4-6-9-21-28(46)40-24(12-19(32)14-34-40)29(47)39-22(10-7-11-33-39)27(45)37-31(3,17-41)30(48)49-16-25(43)38-23(26(44)36-21)13-20(42)15-35-38/h4-6,8,18-24,33-35,41-42H,7,9-17H2,1-3H3,(H,36,44)(H,37,45)/b6-4+,8-5+
InChIKeyJQWUSEVRGIXWTP-HLQBBKRNSA-N
XLogP-2.27
TPSA221.98 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500711.22
LogP ≤ 5-2.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-15-hydroxy-23-(hydroxymethyl)-23-methyl-10-[(2E,4E)-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-hydroxy-23-(hydroxymethyl)-23-methyl-10-[(2E,4E)-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 134741983) is 5-chloro-15-hydroxy-23-(hydroxymethyl)-23-methyl-10-[(2E,4E)-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-hydroxy-23-(hydroxymethyl)-23-methyl-10-[(2E,4E)-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-hydroxy-23-(hydroxymethyl)-23-methyl-10-[(2E,4E)-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=C/C=C/CC1NC(=O)C2CC(O)CNN2C(=O)COC(=O)C(C)(CO)NC(=O)C2CCCNN2C(=O)C2CC(Cl)CNN2C1=O.
What is the InChIKey of 5-chloro-15-hydroxy-23-(hydroxymethyl)-23-methyl-10-[(2E,4E)-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 JQWUSEVRGIXWTP-HLQBBKRNSA-N. The full InChI is InChI=1S/C31H47ClN8O9/c1-18(2)8-5-4-6-9-21-28(46)40-24(12-19(32)14-34-40)29(47)39-22(10-7-11-33-39)27(45)37-31(3,17-41)30(48)49-16-25(43)38-23(26(44)36-21)13-20(42)15-35-38/h4-6,8,18-24,33-35,41-42H,7,9-17H2,1-3H3,(H,36,44)(H,37,45)/b6-4+,8-5+.
What are the key properties of 5-chloro-15-hydroxy-23-(hydroxymethyl)-23-methyl-10-[(2E,4E)-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-hydroxy-23-(hydroxymethyl)-23-methyl-10-[(2E,4E)-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 711.22 g/mol, XLogP of -2.27, 5 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-15-hydroxy-23-(hydroxymethyl)-23-methyl-10-[(2E,4E)-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 134741983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).