(5S,10S,13R,15R,23S,28S)-5-chloro-15,28-dihydroxy-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

C31H47ClN8O10 — CID 22833224

About (5S,10S,13R,15R,23S,28S)-5-chloro-15,28-dihydroxy-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

(5S,10S,13R,15R,23S,28S)-5-chloro-15,28-dihydroxy-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 22833224) has the molecular formula C31H47ClN8O10 and a molecular weight of 727.22 g/mol. Its IUPAC name is (5S,10S,13R,15R,23S,28S)-5-chloro-15,28-dihydroxy-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 Name: (5S,10S,13R,15R,23S,28S)-5-chloro-15,28-dihydroxy-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: 22833224
• Molecular Formula: C31H47ClN8O10
• Molecular Weight: 727.22 g/mol
• Exact Mass: 726.31
• IUPAC Name: (5S,10S,13R,15R,23S,28S)-5-chloro-15,28-dihydroxy-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
• SMILES: CC(C)/C=C/C=C/C[C@@H]1NC(=O)[C@H]2C[C@@H](O)CNN2C(=O)COC(=O)[C@](C)(CO)NC(=O)C2C[C@H](O)CNN2C(=O)C2C[C@H](Cl)CNN2C1=O
• InChI: 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)/b6-4+,7-5+/t18-,19+,20-,21-,22+,23?,24?,31-/m0/s1
• InChIKey: OHBCWVJHZZYAHJ-TZTJHCJTSA-N
• XLogP: -3.30
• TPSA: 242.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.22
LogP ≤ 5	-3.30
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,10S,13R,15R,23S,28S)-5-chloro-15,28-dihydroxy-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 (5S,10S,13R,15R,23S,28S)-5-chloro-15,28-dihydroxy-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 22833224) is (5S,10S,13R,15R,23S,28S)-5-chloro-15,28-dihydroxy-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 (5S,10S,13R,15R,23S,28S)-5-chloro-15,28-dihydroxy-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 (5S,10S,13R,15R,23S,28S)-5-chloro-15,28-dihydroxy-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/C[C@@H]1NC(=O)[C@H]2C[C@@H](O)CNN2C(=O)COC(=O)[C@](C)(CO)NC(=O)C2C[C@H](O)CNN2C(=O)C2C[C@H](Cl)CNN2C1=O.

What is the InChIKey of (5S,10S,13R,15R,23S,28S)-5-chloro-15,28-dihydroxy-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 OHBCWVJHZZYAHJ-TZTJHCJTSA-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)/b6-4+,7-5+/t18-,19+,20-,21-,22+,23?,24?,31-/m0/s1.

What are the key properties of (5S,10S,13R,15R,23S,28S)-5-chloro-15,28-dihydroxy-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?

(5S,10S,13R,15R,23S,28S)-5-chloro-15,28-dihydroxy-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 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 (5S,10S,13R,15R,23S,28S)-5-chloro-15,28-dihydroxy-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 22833224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).