[2-[4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-19-yl] dihydrogen phosphate

C46H55N2O10PS — CID 123170775

About [2-[4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-19-yl] dihydrogen phosphate

[2-[4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-19-yl] dihydrogen phosphate (PubChem CID 123170775) has the molecular formula C46H55N2O10PS and a molecular weight of 858.99 g/mol. Its IUPAC name is [2-[4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-19-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-[4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-19-yl] dihydrogen phosphate
• PubChem CID: 123170775
• Molecular Formula: C46H55N2O10PS
• Molecular Weight: 858.99 g/mol
• Exact Mass: 858.33
• IUPAC Name: [2-[4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-19-yl] dihydrogen phosphate
• SMILES: CC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2OP(=O)(O)O)C2=Nc4ccccc4SC4C5CC6C(C)(C)OC(CC=C(C)C(=O)NCCO)(C5=O)C6(O3)C24)O1
• InChI: InChI=1S/C46H55N2O10PS/c1-25(2)12-11-19-44(8)20-18-29-37(55-44)28(16-15-26(3)4)38-34(39(29)57-59(52,53)54)36-35-40(60-32-14-10-9-13-31(32)48-36)30-24-33-43(6,7)58-45(41(30)50,46(33,35)56-38)21-17-27(5)42(51)47-22-23-49/h9-10,12-15,17-18,20,30,33,35,40,49H,11,16,19,21-24H2,1-8H3,(H,47,51)(H2,52,53,54)
• InChIKey: HMDVUHJDULKQAP-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 173.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.99
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-19-yl] dihydrogen phosphate?

The IUPAC name of [2-[4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-19-yl] dihydrogen phosphate (CID 123170775) is [2-[4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-19-yl] dihydrogen phosphate.

What is the SMILES notation for [2-[4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-19-yl] dihydrogen phosphate?

The canonical SMILES for [2-[4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-19-yl] dihydrogen phosphate is CC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2OP(=O)(O)O)C2=Nc4ccccc4SC4C5CC6C(C)(C)OC(CC=C(C)C(=O)NCCO)(C5=O)C6(O3)C24)O1.

What is the InChIKey of [2-[4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-19-yl] dihydrogen phosphate?

The InChIKey is HMDVUHJDULKQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55N2O10PS/c1-25(2)12-11-19-44(8)20-18-29-37(55-44)28(16-15-26(3)4)38-34(39(29)57-59(52,53)54)36-35-40(60-32-14-10-9-13-31(32)48-36)30-24-33-43(6,7)58-45(41(30)50,46(33,35)56-38)21-17-27(5)42(51)47-22-23-49/h9-10,12-15,17-18,20,30,33,35,40,49H,11,16,19,21-24H2,1-8H3,(H,47,51)(H2,52,53,54).

What are the key properties of [2-[4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-19-yl] dihydrogen phosphate?

[2-[4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-19-yl] dihydrogen phosphate has a molecular weight of 858.99 g/mol, XLogP of 8.13, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-19-yl] dihydrogen phosphate is sourced from PubChem (CID 123170775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).