(15S,16S,18R)-16-(diethoxyphosphorylmethoxymethyl)-16-hydroxy-15-methyl-28-oxa-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

C31H32N3O7P — CID 59772954

IUPAC(15S,16S,18R)-16-(diethoxyphosphorylmethoxymethyl)-16-hydroxy-15-methyl-28-oxa-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
SMILESCCOP(=O)(COC[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4)OCC
InChIInChI=1S/C31H32N3O7P/c1-4-39-42(37,40-5-2)17-38-16-31(36)14-23-33-21-12-8-6-10-18(21)25-26-20(15-32-29(26)35)24-19-11-7-9-13-22(19)34(28(24)27(25)33)30(31,3)41-23/h6-13,23,36H,4-5,14-17H2,1-3H3,(H,32,35)/t23-,30+,31+/m1/s1
InChIKeyIUXXKZCBBICOGZ-VBDKILDKSA-N
MW589.59 g/mol
LogP5.72
Rot. Bonds8

About (15S,16S,18R)-16-(diethoxyphosphorylmethoxymethyl)-16-hydroxy-15-methyl-28-oxa-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,18R)-16-(diethoxyphosphorylmethoxymethyl)-16-hydroxy-15-methyl-28-oxa-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 59772954) has the molecular formula C31H32N3O7P and a molecular weight of 589.59 g/mol. Its IUPAC name is (15S,16S,18R)-16-(diethoxyphosphorylmethoxymethyl)-16-hydroxy-15-methyl-28-oxa-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,18R)-16-(diethoxyphosphorylmethoxymethyl)-16-hydroxy-15-methyl-28-oxa-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 CID59772954
Molecular FormulaC31H32N3O7P
Molecular Weight589.59 g/mol
Exact Mass589.20
IUPAC Name(15S,16S,18R)-16-(diethoxyphosphorylmethoxymethyl)-16-hydroxy-15-methyl-28-oxa-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
SMILESCCOP(=O)(COC[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4)OCC
InChIInChI=1S/C31H32N3O7P/c1-4-39-42(37,40-5-2)17-38-16-31(36)14-23-33-21-12-8-6-10-18(21)25-26-20(15-32-29(26)35)24-19-11-7-9-13-22(19)34(28(24)27(25)33)30(31,3)41-23/h6-13,23,36H,4-5,14-17H2,1-3H3,(H,32,35)/t23-,30+,31+/m1/s1
InChIKeyIUXXKZCBBICOGZ-VBDKILDKSA-N
XLogP5.72
TPSA113.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.59
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (15S,16S,18R)-16-(diethoxyphosphorylmethoxymethyl)-16-hydroxy-15-methyl-28-oxa-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,18R)-16-(diethoxyphosphorylmethoxymethyl)-16-hydroxy-15-methyl-28-oxa-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,18R)-16-(diethoxyphosphorylmethoxymethyl)-16-hydroxy-15-methyl-28-oxa-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 59772954) is (15S,16S,18R)-16-(diethoxyphosphorylmethoxymethyl)-16-hydroxy-15-methyl-28-oxa-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,18R)-16-(diethoxyphosphorylmethoxymethyl)-16-hydroxy-15-methyl-28-oxa-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,18R)-16-(diethoxyphosphorylmethoxymethyl)-16-hydroxy-15-methyl-28-oxa-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 CCOP(=O)(COC[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4)OCC.
What is the InChIKey of (15S,16S,18R)-16-(diethoxyphosphorylmethoxymethyl)-16-hydroxy-15-methyl-28-oxa-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 IUXXKZCBBICOGZ-VBDKILDKSA-N. The full InChI is InChI=1S/C31H32N3O7P/c1-4-39-42(37,40-5-2)17-38-16-31(36)14-23-33-21-12-8-6-10-18(21)25-26-20(15-32-29(26)35)24-19-11-7-9-13-22(19)34(28(24)27(25)33)30(31,3)41-23/h6-13,23,36H,4-5,14-17H2,1-3H3,(H,32,35)/t23-,30+,31+/m1/s1.
What are the key properties of (15S,16S,18R)-16-(diethoxyphosphorylmethoxymethyl)-16-hydroxy-15-methyl-28-oxa-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,18R)-16-(diethoxyphosphorylmethoxymethyl)-16-hydroxy-15-methyl-28-oxa-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 589.59 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,16S,18R)-16-(diethoxyphosphorylmethoxymethyl)-16-hydroxy-15-methyl-28-oxa-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 59772954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).