10-(1-aminoethyl)-34-bis(phenylmethoxy)phosphanyl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[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(36),30,32-tetradecaen-12-one

C48H39N6O6P — CID 143830924

About 10-(1-aminoethyl)-34-bis(phenylmethoxy)phosphanyl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[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(36),30,32-tetradecaen-12-one

10-(1-aminoethyl)-34-bis(phenylmethoxy)phosphanyl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[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(36),30,32-tetradecaen-12-one (PubChem CID 143830924) has the molecular formula C48H39N6O6P and a molecular weight of 826.85 g/mol. Its IUPAC name is 10-(1-aminoethyl)-34-bis(phenylmethoxy)phosphanyl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[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(36),30,32-tetradecaen-12-one.

Molecular Properties

• Compound Name: 10-(1-aminoethyl)-34-bis(phenylmethoxy)phosphanyl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[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(36),30,32-tetradecaen-12-one
• PubChem CID: 143830924
• Molecular Formula: C48H39N6O6P
• Molecular Weight: 826.85 g/mol
• Exact Mass: 826.27
• IUPAC Name: 10-(1-aminoethyl)-34-bis(phenylmethoxy)phosphanyl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[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(36),30,32-tetradecaen-12-one
• SMILES: CC(N)C1NC(=O)CCc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3c2c(cn3P(OCc2ccccc2)OCc2ccccc2)-c2cnc(o2)-c2nc1oc24
• InChI: InChI=1S/C48H39N6O6P/c1-27(49)41-46-52-43-44(60-46)48-34-16-8-15-32(42(34)53-47(48)59-37-20-18-28(22-35(37)48)19-21-39(55)51-41)31-14-9-17-36-40(31)33(38-23-50-45(43)58-38)24-54(36)61(56-25-29-10-4-2-5-11-29)57-26-30-12-6-3-7-13-30/h2-18,20,22-24,27,41,47,53H,19,21,25-26,49H2,1H3,(H,51,55)
• InChIKey: XYYXXOHLHMQBJH-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 151.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.85
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-(1-aminoethyl)-34-bis(phenylmethoxy)phosphanyl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[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(36),30,32-tetradecaen-12-one?

The IUPAC name of 10-(1-aminoethyl)-34-bis(phenylmethoxy)phosphanyl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[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(36),30,32-tetradecaen-12-one (CID 143830924) is 10-(1-aminoethyl)-34-bis(phenylmethoxy)phosphanyl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[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(36),30,32-tetradecaen-12-one.

What is the SMILES notation for 10-(1-aminoethyl)-34-bis(phenylmethoxy)phosphanyl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[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(36),30,32-tetradecaen-12-one?

The canonical SMILES for 10-(1-aminoethyl)-34-bis(phenylmethoxy)phosphanyl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[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(36),30,32-tetradecaen-12-one is CC(N)C1NC(=O)CCc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3c2c(cn3P(OCc2ccccc2)OCc2ccccc2)-c2cnc(o2)-c2nc1oc24.

What is the InChIKey of 10-(1-aminoethyl)-34-bis(phenylmethoxy)phosphanyl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[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(36),30,32-tetradecaen-12-one?

The InChIKey is XYYXXOHLHMQBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H39N6O6P/c1-27(49)41-46-52-43-44(60-46)48-34-16-8-15-32(42(34)53-47(48)59-37-20-18-28(22-35(37)48)19-21-39(55)51-41)31-14-9-17-36-40(31)33(38-23-50-45(43)58-38)24-54(36)61(56-25-29-10-4-2-5-11-29)57-26-30-12-6-3-7-13-30/h2-18,20,22-24,27,41,47,53H,19,21,25-26,49H2,1H3,(H,51,55).

What are the key properties of 10-(1-aminoethyl)-34-bis(phenylmethoxy)phosphanyl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[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(36),30,32-tetradecaen-12-one?

10-(1-aminoethyl)-34-bis(phenylmethoxy)phosphanyl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[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(36),30,32-tetradecaen-12-one has a molecular weight of 826.85 g/mol, XLogP of 9.37, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(1-aminoethyl)-34-bis(phenylmethoxy)phosphanyl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[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(36),30,32-tetradecaen-12-one is sourced from PubChem (CID 143830924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).