(1R,13R,14S,18R,19S)-9,19-dihydroxy-16-oxido-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

C14H13NO9P- — CID 23250372

IUPAC(1R,13R,14S,18R,19S)-9,19-dihydroxy-16-oxido-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[C@@H]2c2cc3c(c(O)c21)OCO3
InChIInChI=1S/C14H14NO9P/c16-6-1-5-4-2-7-12(22-3-21-7)10(17)8(4)14(18)15-9(5)13-11(6)23-25(19,20)24-13/h2,5-6,9,11,13,16-17H,1,3H2,(H,15,18)(H,19,20)/p-1/t5-,6+,9-,11-,13+/m1/s1
InChIKeyPRXQHOXUYJMARM-HRQCSNBYSA-M
MW370.23 g/mol
LogP-0.67
Rot. Bonds

About (1R,13R,14S,18R,19S)-9,19-dihydroxy-16-oxido-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)-9,19-dihydroxy-16-oxido-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 23250372) has the molecular formula C14H13NO9P- and a molecular weight of 370.23 g/mol. Its IUPAC name is (1R,13R,14S,18R,19S)-9,19-dihydroxy-16-oxido-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)-9,19-dihydroxy-16-oxido-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 CID23250372
Molecular FormulaC14H13NO9P-
Molecular Weight370.23 g/mol
Exact Mass370.03
IUPAC Name(1R,13R,14S,18R,19S)-9,19-dihydroxy-16-oxido-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[C@@H]2c2cc3c(c(O)c21)OCO3
InChIInChI=1S/C14H14NO9P/c16-6-1-5-4-2-7-12(22-3-21-7)10(17)8(4)14(18)15-9(5)13-11(6)23-25(19,20)24-13/h2,5-6,9,11,13,16-17H,1,3H2,(H,15,18)(H,19,20)/p-1/t5-,6+,9-,11-,13+/m1/s1
InChIKeyPRXQHOXUYJMARM-HRQCSNBYSA-M
XLogP-0.67
TPSA146.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,13R,14S,18R,19S)-9,19-dihydroxy-16-oxido-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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Related Compounds

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(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
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(1R,2R,3S,4S,4aR,11bR)-1,2,3,4,7-pentahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
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[(1R,2S,3S,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]carbamic acid
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(2S,3S,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-1-piperidin-1-yl-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
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(1R,13R,14S,18R,19S)-19-hydroxy-16,16-dimethyl-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-11-one
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CID 45101284

Frequently Asked Questions

What is the IUPAC name of (1R,13R,14S,18R,19S)-9,19-dihydroxy-16-oxido-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)-9,19-dihydroxy-16-oxido-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 23250372) is (1R,13R,14S,18R,19S)-9,19-dihydroxy-16-oxido-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)-9,19-dihydroxy-16-oxido-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)-9,19-dihydroxy-16-oxido-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[C@@H]2c2cc3c(c(O)c21)OCO3.
What is the InChIKey of (1R,13R,14S,18R,19S)-9,19-dihydroxy-16-oxido-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 PRXQHOXUYJMARM-HRQCSNBYSA-M. The full InChI is InChI=1S/C14H14NO9P/c16-6-1-5-4-2-7-12(22-3-21-7)10(17)8(4)14(18)15-9(5)13-11(6)23-25(19,20)24-13/h2,5-6,9,11,13,16-17H,1,3H2,(H,15,18)(H,19,20)/p-1/t5-,6+,9-,11-,13+/m1/s1.
What are the key properties of (1R,13R,14S,18R,19S)-9,19-dihydroxy-16-oxido-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)-9,19-dihydroxy-16-oxido-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 370.23 g/mol, XLogP of -0.67, 0 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13R,14S,18R,19S)-9,19-dihydroxy-16-oxido-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 23250372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).