[(2S)-3-methyl-1-oxo-1-[[(13S)-3,26,35-trichloro-34-dihydroxyphosphanyloxy-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]amino]butan-2-yl]oxy dihydrogen phosphite

C40H35Cl3N6O12P2 — CID 88938511

About [(2S)-3-methyl-1-oxo-1-[[(13S)-3,26,35-trichloro-34-dihydroxyphosphanyloxy-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]amino]butan-2-yl]oxy dihydrogen phosphite

[(2S)-3-methyl-1-oxo-1-[[(13S)-3,26,35-trichloro-34-dihydroxyphosphanyloxy-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]amino]butan-2-yl]oxy dihydrogen phosphite (PubChem CID 88938511) has the molecular formula C40H35Cl3N6O12P2 and a molecular weight of 960.06 g/mol. Its IUPAC name is [(2S)-3-methyl-1-oxo-1-[[(13S)-3,26,35-trichloro-34-dihydroxyphosphanyloxy-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]amino]butan-2-yl]oxy dihydrogen phosphite.

Molecular Properties

• Compound Name: [(2S)-3-methyl-1-oxo-1-[[(13S)-3,26,35-trichloro-34-dihydroxyphosphanyloxy-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]amino]butan-2-yl]oxy dihydrogen phosphite
• PubChem CID: 88938511
• Molecular Formula: C40H35Cl3N6O12P2
• Molecular Weight: 960.06 g/mol
• Exact Mass: 958.09
• IUPAC Name: [(2S)-3-methyl-1-oxo-1-[[(13S)-3,26,35-trichloro-34-dihydroxyphosphanyloxy-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]amino]butan-2-yl]oxy dihydrogen phosphite
• SMILES: CC(C)C(OOP(O)O)C(=O)NC1Cc2ccc3c(c2)C24c5cc(Cl)cc(c5NC2O3)-c2cccc3c2c(c(Cl)n3OP(O)O)-c2oc(nc2Cl)-c2nc(oc24)C(C(C)C)NC1=O
• InChI: InChI=1S/C40H35Cl3N6O12P2/c1-14(2)27-37-46-29-32(58-37)40-20-10-16(11-22(35(50)45-27)44-36(51)30(15(3)4)59-61-63(54)55)8-9-24(20)56-39(40)47-28-19(12-17(41)13-21(28)40)18-6-5-7-23-25(18)26(31-33(42)48-38(29)57-31)34(43)49(23)60-62(52)53/h5-10,12-15,22,27,30,39,47,52-55H,11H2,1-4H3,(H,44,51)(H,45,50)
• InChIKey: RWZVGOHKFNIYIW-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 245.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	960.06
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methyl-1-oxo-1-[[(13S)-3,26,35-trichloro-34-dihydroxyphosphanyloxy-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]amino]butan-2-yl]oxy dihydrogen phosphite?

The IUPAC name of [(2S)-3-methyl-1-oxo-1-[[(13S)-3,26,35-trichloro-34-dihydroxyphosphanyloxy-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]amino]butan-2-yl]oxy dihydrogen phosphite (CID 88938511) is [(2S)-3-methyl-1-oxo-1-[[(13S)-3,26,35-trichloro-34-dihydroxyphosphanyloxy-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]amino]butan-2-yl]oxy dihydrogen phosphite.

What is the SMILES notation for [(2S)-3-methyl-1-oxo-1-[[(13S)-3,26,35-trichloro-34-dihydroxyphosphanyloxy-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]amino]butan-2-yl]oxy dihydrogen phosphite?

The canonical SMILES for [(2S)-3-methyl-1-oxo-1-[[(13S)-3,26,35-trichloro-34-dihydroxyphosphanyloxy-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]amino]butan-2-yl]oxy dihydrogen phosphite is CC(C)C(OOP(O)O)C(=O)NC1Cc2ccc3c(c2)C24c5cc(Cl)cc(c5NC2O3)-c2cccc3c2c(c(Cl)n3OP(O)O)-c2oc(nc2Cl)-c2nc(oc24)C(C(C)C)NC1=O.

What is the InChIKey of [(2S)-3-methyl-1-oxo-1-[[(13S)-3,26,35-trichloro-34-dihydroxyphosphanyloxy-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]amino]butan-2-yl]oxy dihydrogen phosphite?

The InChIKey is RWZVGOHKFNIYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35Cl3N6O12P2/c1-14(2)27-37-46-29-32(58-37)40-20-10-16(11-22(35(50)45-27)44-36(51)30(15(3)4)59-61-63(54)55)8-9-24(20)56-39(40)47-28-19(12-17(41)13-21(28)40)18-6-5-7-23-25(18)26(31-33(42)48-38(29)57-31)34(43)49(23)60-62(52)53/h5-10,12-15,22,27,30,39,47,52-55H,11H2,1-4H3,(H,44,51)(H,45,50).

What are the key properties of [(2S)-3-methyl-1-oxo-1-[[(13S)-3,26,35-trichloro-34-dihydroxyphosphanyloxy-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]amino]butan-2-yl]oxy dihydrogen phosphite?

[(2S)-3-methyl-1-oxo-1-[[(13S)-3,26,35-trichloro-34-dihydroxyphosphanyloxy-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]amino]butan-2-yl]oxy dihydrogen phosphite has a molecular weight of 960.06 g/mol, XLogP of 7.05, 9 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-methyl-1-oxo-1-[[(13S)-3,26,35-trichloro-34-dihydroxyphosphanyloxy-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]amino]butan-2-yl]oxy dihydrogen phosphite is sourced from PubChem (CID 88938511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).