N-[34-bis(phenylmethoxy)phosphoryl-12-oxo-10-propan-2-yl-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-13-yl]-3-methyl-2-phenylmethoxybutanamide

C61H55N6O9P — CID 158432056

About N-[34-bis(phenylmethoxy)phosphoryl-12-oxo-10-propan-2-yl-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-13-yl]-3-methyl-2-phenylmethoxybutanamide

N-[34-bis(phenylmethoxy)phosphoryl-12-oxo-10-propan-2-yl-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-13-yl]-3-methyl-2-phenylmethoxybutanamide (PubChem CID 158432056) has the molecular formula C61H55N6O9P and a molecular weight of 1047.12 g/mol. Its IUPAC name is N-[34-bis(phenylmethoxy)phosphoryl-12-oxo-10-propan-2-yl-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-13-yl]-3-methyl-2-phenylmethoxybutanamide.

Molecular Properties

• Compound Name: N-[34-bis(phenylmethoxy)phosphoryl-12-oxo-10-propan-2-yl-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-13-yl]-3-methyl-2-phenylmethoxybutanamide
• PubChem CID: 158432056
• Molecular Formula: C61H55N6O9P
• Molecular Weight: 1047.12 g/mol
• Exact Mass: 1046.38
• IUPAC Name: N-[34-bis(phenylmethoxy)phosphoryl-12-oxo-10-propan-2-yl-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-13-yl]-3-methyl-2-phenylmethoxybutanamide
• SMILES: CC(C)C(OCc1ccccc1)C(=O)NC1Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3c2c(cn3P(=O)(OCc2ccccc2)OCc2ccccc2)-c2cnc(o2)-c2nc(oc24)C(C(C)C)NC1=O
• InChI: InChI=1S/C61H55N6O9P/c1-35(2)51-59-65-53-55(76-59)61-44-24-14-23-42(52(44)66-60(61)75-48-27-26-40(28-45(48)61)29-46(56(68)64-51)63-57(69)54(36(3)4)71-32-37-16-8-5-9-17-37)41-22-15-25-47-50(41)43(49-30-62-58(53)74-49)31-67(47)77(70,72-33-38-18-10-6-11-19-38)73-34-39-20-12-7-13-21-39/h5-28,30-31,35-36,46,51,54,60,66H,29,32-34H2,1-4H3,(H,63,69)(H,64,68)
• InChIKey: WKGYLWSKBGUOQV-UHFFFAOYSA-N
• XLogP: 11.90
• TPSA: 181.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.12
LogP ≤ 5	11.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[34-bis(phenylmethoxy)phosphoryl-12-oxo-10-propan-2-yl-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-13-yl]-3-methyl-2-phenylmethoxybutanamide?

The IUPAC name of N-[34-bis(phenylmethoxy)phosphoryl-12-oxo-10-propan-2-yl-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-13-yl]-3-methyl-2-phenylmethoxybutanamide (CID 158432056) is N-[34-bis(phenylmethoxy)phosphoryl-12-oxo-10-propan-2-yl-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-13-yl]-3-methyl-2-phenylmethoxybutanamide.

What is the SMILES notation for N-[34-bis(phenylmethoxy)phosphoryl-12-oxo-10-propan-2-yl-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-13-yl]-3-methyl-2-phenylmethoxybutanamide?

The canonical SMILES for N-[34-bis(phenylmethoxy)phosphoryl-12-oxo-10-propan-2-yl-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-13-yl]-3-methyl-2-phenylmethoxybutanamide is CC(C)C(OCc1ccccc1)C(=O)NC1Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3c2c(cn3P(=O)(OCc2ccccc2)OCc2ccccc2)-c2cnc(o2)-c2nc(oc24)C(C(C)C)NC1=O.

What is the InChIKey of N-[34-bis(phenylmethoxy)phosphoryl-12-oxo-10-propan-2-yl-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-13-yl]-3-methyl-2-phenylmethoxybutanamide?

The InChIKey is WKGYLWSKBGUOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H55N6O9P/c1-35(2)51-59-65-53-55(76-59)61-44-24-14-23-42(52(44)66-60(61)75-48-27-26-40(28-45(48)61)29-46(56(68)64-51)63-57(69)54(36(3)4)71-32-37-16-8-5-9-17-37)41-22-15-25-47-50(41)43(49-30-62-58(53)74-49)31-67(47)77(70,72-33-38-18-10-6-11-19-38)73-34-39-20-12-7-13-21-39/h5-28,30-31,35-36,46,51,54,60,66H,29,32-34H2,1-4H3,(H,63,69)(H,64,68).

What are the key properties of N-[34-bis(phenylmethoxy)phosphoryl-12-oxo-10-propan-2-yl-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-13-yl]-3-methyl-2-phenylmethoxybutanamide?

N-[34-bis(phenylmethoxy)phosphoryl-12-oxo-10-propan-2-yl-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-13-yl]-3-methyl-2-phenylmethoxybutanamide has a molecular weight of 1047.12 g/mol, XLogP of 11.90, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[34-bis(phenylmethoxy)phosphoryl-12-oxo-10-propan-2-yl-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-13-yl]-3-methyl-2-phenylmethoxybutanamide is sourced from PubChem (CID 158432056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).