[4-methyl-2-oxo-1-(12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl)pentan-3-yl] dihydrogen phosphate

C42H39N4O9P — CID 162177009

About [4-methyl-2-oxo-1-(12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl)pentan-3-yl] dihydrogen phosphate

[4-methyl-2-oxo-1-(12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl)pentan-3-yl] dihydrogen phosphate (PubChem CID 162177009) has the molecular formula C42H39N4O9P and a molecular weight of 774.77 g/mol. Its IUPAC name is [4-methyl-2-oxo-1-(12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl)pentan-3-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-methyl-2-oxo-1-(12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl)pentan-3-yl] dihydrogen phosphate
• PubChem CID: 162177009
• Molecular Formula: C42H39N4O9P
• Molecular Weight: 774.77 g/mol
• Exact Mass: 774.25
• IUPAC Name: [4-methyl-2-oxo-1-(12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl)pentan-3-yl] dihydrogen phosphate
• SMILES: CC(C)C(OP(=O)(O)O)C(=O)CC1Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3c2C(=CC3)c2cnc(o2)-c2nc(oc24)C(C(C)C)NC1=O
• InChI: InChI=1S/C42H39N4O9P/c1-19(2)33-40-45-35-37(54-40)42-27-10-6-9-25(24-8-5-7-22-12-13-26(32(22)24)31-18-43-39(35)52-31)34(27)46-41(42)53-30-14-11-21(16-28(30)42)15-23(38(48)44-33)17-29(47)36(20(3)4)55-56(49,50)51/h5-11,13-14,16,18-20,23,33,36,41,46H,12,15,17H2,1-4H3,(H,44,48)(H2,49,50,51)
• InChIKey: JWFBTPBOFBKPOK-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 186.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.77
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-oxo-1-(12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl)pentan-3-yl] dihydrogen phosphate?

The IUPAC name of [4-methyl-2-oxo-1-(12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl)pentan-3-yl] dihydrogen phosphate (CID 162177009) is [4-methyl-2-oxo-1-(12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl)pentan-3-yl] dihydrogen phosphate.

What is the SMILES notation for [4-methyl-2-oxo-1-(12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl)pentan-3-yl] dihydrogen phosphate?

The canonical SMILES for [4-methyl-2-oxo-1-(12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl)pentan-3-yl] dihydrogen phosphate is CC(C)C(OP(=O)(O)O)C(=O)CC1Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3c2C(=CC3)c2cnc(o2)-c2nc(oc24)C(C(C)C)NC1=O.

What is the InChIKey of [4-methyl-2-oxo-1-(12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl)pentan-3-yl] dihydrogen phosphate?

The InChIKey is JWFBTPBOFBKPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39N4O9P/c1-19(2)33-40-45-35-37(54-40)42-27-10-6-9-25(24-8-5-7-22-12-13-26(32(22)24)31-18-43-39(35)52-31)34(27)46-41(42)53-30-14-11-21(16-28(30)42)15-23(38(48)44-33)17-29(47)36(20(3)4)55-56(49,50)51/h5-11,13-14,16,18-20,23,33,36,41,46H,12,15,17H2,1-4H3,(H,44,48)(H2,49,50,51).

What are the key properties of [4-methyl-2-oxo-1-(12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl)pentan-3-yl] dihydrogen phosphate?

[4-methyl-2-oxo-1-(12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl)pentan-3-yl] dihydrogen phosphate has a molecular weight of 774.77 g/mol, XLogP of 6.85, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-methyl-2-oxo-1-(12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl)pentan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 162177009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).