(1R,13R,14S,18R,19S,20R)-9,16,19,20-tetrahydroxy-16-oxo-5,7,15,17-tetraoxa-12-aza-16λ5-phosphapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-11-one

C14H14NO10P — CID 11326827

IUPAC(1R,13R,14S,18R,19S,20R)-9,16,19,20-tetrahydroxy-16-oxo-5,7,15,17-tetraoxa-12-aza-16λ5-phosphapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-11-one
SMILESO=C1N[C@H]2[C@@H]3OP(=O)(O)O[C@@H]3[C@@H](O)[C@H](O)[C@@H]2c2cc3c(c(O)c21)OCO3
InChIInChI=1S/C14H14NO10P/c16-8-5-3-1-4-11(23-2-22-4)9(17)6(3)14(19)15-7(5)12-13(10(8)18)25-26(20,21)24-12/h1,5,7-8,10,12-13,16-18H,2H2,(H,15,19)(H,20,21)/t5-,7-,8-,10+,12+,13-/m1/s1
InChIKeySKVQVQWQRYNHGS-UAGGCRPCSA-N
MW387.24 g/mol
LogP-1.06
Rot. Bonds

About (1R,13R,14S,18R,19S,20R)-9,16,19,20-tetrahydroxy-16-oxo-5,7,15,17-tetraoxa-12-aza-16λ5-phosphapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-11-one

(1R,13R,14S,18R,19S,20R)-9,16,19,20-tetrahydroxy-16-oxo-5,7,15,17-tetraoxa-12-aza-16λ5-phosphapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-11-one (PubChem CID 11326827) has the molecular formula C14H14NO10P and a molecular weight of 387.24 g/mol. Its IUPAC name is (1R,13R,14S,18R,19S,20R)-9,16,19,20-tetrahydroxy-16-oxo-5,7,15,17-tetraoxa-12-aza-16λ5-phosphapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-11-one.

Molecular Properties

Compound Name(1R,13R,14S,18R,19S,20R)-9,16,19,20-tetrahydroxy-16-oxo-5,7,15,17-tetraoxa-12-aza-16λ5-phosphapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-11-one
PubChem CID11326827
Molecular FormulaC14H14NO10P
Molecular Weight387.24 g/mol
Exact Mass387.04
IUPAC Name(1R,13R,14S,18R,19S,20R)-9,16,19,20-tetrahydroxy-16-oxo-5,7,15,17-tetraoxa-12-aza-16λ5-phosphapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-11-one
SMILESO=C1N[C@H]2[C@@H]3OP(=O)(O)O[C@@H]3[C@@H](O)[C@H](O)[C@@H]2c2cc3c(c(O)c21)OCO3
InChIInChI=1S/C14H14NO10P/c16-8-5-3-1-4-11(23-2-22-4)9(17)6(3)14(19)15-7(5)12-13(10(8)18)25-26(20,21)24-12/h1,5,7-8,10,12-13,16-18H,2H2,(H,15,19)(H,20,21)/t5-,7-,8-,10+,12+,13-/m1/s1
InChIKeySKVQVQWQRYNHGS-UAGGCRPCSA-N
XLogP-1.06
TPSA164.01 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.24
LogP ≤ 5-1.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,13R,14S,18R,19S,20R)-9,16,19,20-tetrahydroxy-16-oxo-5,7,15,17-tetraoxa-12-aza-16λ5-phosphapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,13R,14S,18R,19S,20R)-9,16,19,20-tetrahydroxy-16-oxo-5,7,15,17-tetraoxa-12-aza-16λ5-phosphapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-11-one?
The IUPAC name of (1R,13R,14S,18R,19S,20R)-9,16,19,20-tetrahydroxy-16-oxo-5,7,15,17-tetraoxa-12-aza-16λ5-phosphapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-11-one (CID 11326827) is (1R,13R,14S,18R,19S,20R)-9,16,19,20-tetrahydroxy-16-oxo-5,7,15,17-tetraoxa-12-aza-16λ5-phosphapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-11-one.
What is the SMILES notation for (1R,13R,14S,18R,19S,20R)-9,16,19,20-tetrahydroxy-16-oxo-5,7,15,17-tetraoxa-12-aza-16λ5-phosphapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-11-one?
The canonical SMILES for (1R,13R,14S,18R,19S,20R)-9,16,19,20-tetrahydroxy-16-oxo-5,7,15,17-tetraoxa-12-aza-16λ5-phosphapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-11-one is O=C1N[C@H]2[C@@H]3OP(=O)(O)O[C@@H]3[C@@H](O)[C@H](O)[C@@H]2c2cc3c(c(O)c21)OCO3.
What is the InChIKey of (1R,13R,14S,18R,19S,20R)-9,16,19,20-tetrahydroxy-16-oxo-5,7,15,17-tetraoxa-12-aza-16λ5-phosphapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-11-one?
The InChIKey is SKVQVQWQRYNHGS-UAGGCRPCSA-N. The full InChI is InChI=1S/C14H14NO10P/c16-8-5-3-1-4-11(23-2-22-4)9(17)6(3)14(19)15-7(5)12-13(10(8)18)25-26(20,21)24-12/h1,5,7-8,10,12-13,16-18H,2H2,(H,15,19)(H,20,21)/t5-,7-,8-,10+,12+,13-/m1/s1.
What are the key properties of (1R,13R,14S,18R,19S,20R)-9,16,19,20-tetrahydroxy-16-oxo-5,7,15,17-tetraoxa-12-aza-16λ5-phosphapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-11-one?
(1R,13R,14S,18R,19S,20R)-9,16,19,20-tetrahydroxy-16-oxo-5,7,15,17-tetraoxa-12-aza-16λ5-phosphapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-11-one has a molecular weight of 387.24 g/mol, XLogP of -1.06, 0 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13R,14S,18R,19S,20R)-9,16,19,20-tetrahydroxy-16-oxo-5,7,15,17-tetraoxa-12-aza-16λ5-phosphapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-11-one is sourced from PubChem (CID 11326827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).