(4R,5S,6S,7R)-4-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3,7-tris[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one

C38H45N2O10P — CID 16730015

IUPAC(4R,5S,6S,7R)-4-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3,7-tris[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one
SMILESCCOP(=O)(COc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(O)cc3)N(Cc3ccc(O)cc3)C(=O)N2Cc2ccc(O)cc2)cc1)OCC
InChIInChI=1S/C38H45N2O10P/c1-3-49-51(47,50-4-2)25-48-33-19-11-27(12-20-33)22-35-37(45)36(44)34(21-26-5-13-30(41)14-6-26)39(23-28-7-15-31(42)16-8-28)38(46)40(35)24-29-9-17-32(43)18-10-29/h5-20,34-37,41-45H,3-4,21-25H2,1-2H3/t34-,35-,36+,37+/m1/s1
InChIKeyHGKBYGNEEDWHGY-MDOFDWFASA-N
MW720.76 g/mol
LogP5.79
Rot. Bonds15

About (4R,5S,6S,7R)-4-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3,7-tris[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one

(4R,5S,6S,7R)-4-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3,7-tris[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one (PubChem CID 16730015) has the molecular formula C38H45N2O10P and a molecular weight of 720.76 g/mol. Its IUPAC name is (4R,5S,6S,7R)-4-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3,7-tris[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one.

Molecular Properties

Compound Name(4R,5S,6S,7R)-4-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3,7-tris[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one
PubChem CID16730015
Molecular FormulaC38H45N2O10P
Molecular Weight720.76 g/mol
Exact Mass720.28
IUPAC Name(4R,5S,6S,7R)-4-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3,7-tris[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one
SMILESCCOP(=O)(COc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(O)cc3)N(Cc3ccc(O)cc3)C(=O)N2Cc2ccc(O)cc2)cc1)OCC
InChIInChI=1S/C38H45N2O10P/c1-3-49-51(47,50-4-2)25-48-33-19-11-27(12-20-33)22-35-37(45)36(44)34(21-26-5-13-30(41)14-6-26)39(23-28-7-15-31(42)16-8-28)38(46)40(35)24-29-9-17-32(43)18-10-29/h5-20,34-37,41-45H,3-4,21-25H2,1-2H3/t34-,35-,36+,37+/m1/s1
InChIKeyHGKBYGNEEDWHGY-MDOFDWFASA-N
XLogP5.79
TPSA169.46 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.76
LogP ≤ 55.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R)-4-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3,7-tris[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one?
The IUPAC name of (4R,5S,6S,7R)-4-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3,7-tris[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one (CID 16730015) is (4R,5S,6S,7R)-4-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3,7-tris[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one.
What is the SMILES notation for (4R,5S,6S,7R)-4-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3,7-tris[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one?
The canonical SMILES for (4R,5S,6S,7R)-4-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3,7-tris[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one is CCOP(=O)(COc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(O)cc3)N(Cc3ccc(O)cc3)C(=O)N2Cc2ccc(O)cc2)cc1)OCC.
What is the InChIKey of (4R,5S,6S,7R)-4-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3,7-tris[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one?
The InChIKey is HGKBYGNEEDWHGY-MDOFDWFASA-N. The full InChI is InChI=1S/C38H45N2O10P/c1-3-49-51(47,50-4-2)25-48-33-19-11-27(12-20-33)22-35-37(45)36(44)34(21-26-5-13-30(41)14-6-26)39(23-28-7-15-31(42)16-8-28)38(46)40(35)24-29-9-17-32(43)18-10-29/h5-20,34-37,41-45H,3-4,21-25H2,1-2H3/t34-,35-,36+,37+/m1/s1.
What are the key properties of (4R,5S,6S,7R)-4-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3,7-tris[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one?
(4R,5S,6S,7R)-4-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3,7-tris[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one has a molecular weight of 720.76 g/mol, XLogP of 5.79, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R)-4-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3,7-tris[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one is sourced from PubChem (CID 16730015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).