(15S,16S,17R,18R)-16,17-dihydroxy-5-methylidene-4-phosphanyl-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one

C26H20N3O3P — CID 59048435

IUPAC(15S,16S,17R,18R)-16,17-dihydroxy-5-methylidene-4-phosphanyl-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one
SMILESC=C1c2c(c3c4ccccc4n4c3c3c2c2ccccc2n3[C@H]2C[C@@H]4[C@@H](O)[C@H]2O)C(=O)N1P
InChIInChI=1S/C26H20N3O3P/c1-11-18-19-12-6-2-4-8-14(12)27-16-10-17(25(31)24(16)30)28-15-9-5-3-7-13(15)20(23(28)22(19)27)21(18)26(32)29(11)33/h2-9,16-17,24-25,30-31H,1,10,33H2/t16-,17+,24-,25+/m0/s1
InChIKeyOMYUKILVSUKWEB-SHDWXSBVSA-N
MW453.44 g/mol
LogP4.34
Rot. Bonds

About (15S,16S,17R,18R)-16,17-dihydroxy-5-methylidene-4-phosphanyl-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one

(15S,16S,17R,18R)-16,17-dihydroxy-5-methylidene-4-phosphanyl-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one (PubChem CID 59048435) has the molecular formula C26H20N3O3P and a molecular weight of 453.44 g/mol. Its IUPAC name is (15S,16S,17R,18R)-16,17-dihydroxy-5-methylidene-4-phosphanyl-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one.

Molecular Properties

Compound Name(15S,16S,17R,18R)-16,17-dihydroxy-5-methylidene-4-phosphanyl-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one
PubChem CID59048435
Molecular FormulaC26H20N3O3P
Molecular Weight453.44 g/mol
Exact Mass453.12
IUPAC Name(15S,16S,17R,18R)-16,17-dihydroxy-5-methylidene-4-phosphanyl-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one
SMILESC=C1c2c(c3c4ccccc4n4c3c3c2c2ccccc2n3[C@H]2C[C@@H]4[C@@H](O)[C@H]2O)C(=O)N1P
InChIInChI=1S/C26H20N3O3P/c1-11-18-19-12-6-2-4-8-14(12)27-16-10-17(25(31)24(16)30)28-15-9-5-3-7-13(15)20(23(28)22(19)27)21(18)26(32)29(11)33/h2-9,16-17,24-25,30-31H,1,10,33H2/t16-,17+,24-,25+/m0/s1
InChIKeyOMYUKILVSUKWEB-SHDWXSBVSA-N
XLogP4.34
TPSA70.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (15S,16S,17R,18R)-16,17-dihydroxy-5-methylidene-4-phosphanyl-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15S,16S,17R,18R)-16,17-dihydroxy-5-methylidene-4-phosphanyl-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one?
The IUPAC name of (15S,16S,17R,18R)-16,17-dihydroxy-5-methylidene-4-phosphanyl-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one (CID 59048435) is (15S,16S,17R,18R)-16,17-dihydroxy-5-methylidene-4-phosphanyl-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one.
What is the SMILES notation for (15S,16S,17R,18R)-16,17-dihydroxy-5-methylidene-4-phosphanyl-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one?
The canonical SMILES for (15S,16S,17R,18R)-16,17-dihydroxy-5-methylidene-4-phosphanyl-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one is C=C1c2c(c3c4ccccc4n4c3c3c2c2ccccc2n3[C@H]2C[C@@H]4[C@@H](O)[C@H]2O)C(=O)N1P.
What is the InChIKey of (15S,16S,17R,18R)-16,17-dihydroxy-5-methylidene-4-phosphanyl-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one?
The InChIKey is OMYUKILVSUKWEB-SHDWXSBVSA-N. The full InChI is InChI=1S/C26H20N3O3P/c1-11-18-19-12-6-2-4-8-14(12)27-16-10-17(25(31)24(16)30)28-15-9-5-3-7-13(15)20(23(28)22(19)27)21(18)26(32)29(11)33/h2-9,16-17,24-25,30-31H,1,10,33H2/t16-,17+,24-,25+/m0/s1.
What are the key properties of (15S,16S,17R,18R)-16,17-dihydroxy-5-methylidene-4-phosphanyl-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one?
(15S,16S,17R,18R)-16,17-dihydroxy-5-methylidene-4-phosphanyl-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one has a molecular weight of 453.44 g/mol, XLogP of 4.34, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,16S,17R,18R)-16,17-dihydroxy-5-methylidene-4-phosphanyl-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one is sourced from PubChem (CID 59048435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).