[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-16-yl]methyl dihydrogen phosphate

C21H19N2O8P — CID 139919946

IUPAC[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-16-yl]methyl dihydrogen phosphate
SMILESCC[C@@]1(O)C(=O)OC(COP(=O)(O)O)c2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIInChI=1S/C21H19N2O8P/c1-2-21(26)13-8-15-18-12(7-11-5-3-4-6-14(11)22-18)9-23(15)19(24)17(13)16(31-20(21)25)10-30-32(27,28)29/h3-8,16,26H,2,9-10H2,1H3,(H2,27,28,29)/t16?,21-/m0/s1
InChIKeyUAPCKLMMORCQKA-MRNPHLECSA-N
MW458.36 g/mol
LogP1.73
Rot. Bonds4

About [(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-16-yl]methyl dihydrogen phosphate

[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-16-yl]methyl dihydrogen phosphate (PubChem CID 139919946) has the molecular formula C21H19N2O8P and a molecular weight of 458.36 g/mol. Its IUPAC name is [(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-16-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-16-yl]methyl dihydrogen phosphate
PubChem CID139919946
Molecular FormulaC21H19N2O8P
Molecular Weight458.36 g/mol
Exact Mass458.09
IUPAC Name[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-16-yl]methyl dihydrogen phosphate
SMILESCC[C@@]1(O)C(=O)OC(COP(=O)(O)O)c2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIInChI=1S/C21H19N2O8P/c1-2-21(26)13-8-15-18-12(7-11-5-3-4-6-14(11)22-18)9-23(15)19(24)17(13)16(31-20(21)25)10-30-32(27,28)29/h3-8,16,26H,2,9-10H2,1H3,(H2,27,28,29)/t16?,21-/m0/s1
InChIKeyUAPCKLMMORCQKA-MRNPHLECSA-N
XLogP1.73
TPSA148.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-16-yl]methyl dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(19S)-19-ethyl-19-hydroxy-16-trimethylsilyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 139893632
(19S)-19-ethyl-19-hydroxy-16-[(9Z,12Z)-octadeca-9,12-dienoyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 139686955
(19S)-19-ethyl-19-hydroxy-14,18-dioxo-N'-(4-propylphenyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-16-carboximidamide
CID 140511004
ethane;19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;sulfanol
CID 143616490
(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;propanoic acid
CID 67096558
19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;2H-tetrazole
CID 174529130
(19S)-19-ethyl-19-hydroxy-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20),16-octaene-14,18-dione
CID 101114625
(19R)-19-ethyl-19-(hydroxymethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 72941830
(18R,19S)-19-ethyl-18,19-dihydroxy-16-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one
CID 71614079
(19S)-19-cyclopropyl-19-ethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 145418842
(18S,19S)-19-ethyl-19-hydroxy-18-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one
CID 70684840
sodium (19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-olate
CID 23662404

Frequently Asked Questions

What is the IUPAC name of [(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-16-yl]methyl dihydrogen phosphate?
The IUPAC name of [(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-16-yl]methyl dihydrogen phosphate (CID 139919946) is [(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-16-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-16-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-16-yl]methyl dihydrogen phosphate is CC[C@@]1(O)C(=O)OC(COP(=O)(O)O)c2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.
What is the InChIKey of [(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-16-yl]methyl dihydrogen phosphate?
The InChIKey is UAPCKLMMORCQKA-MRNPHLECSA-N. The full InChI is InChI=1S/C21H19N2O8P/c1-2-21(26)13-8-15-18-12(7-11-5-3-4-6-14(11)22-18)9-23(15)19(24)17(13)16(31-20(21)25)10-30-32(27,28)29/h3-8,16,26H,2,9-10H2,1H3,(H2,27,28,29)/t16?,21-/m0/s1.
What are the key properties of [(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-16-yl]methyl dihydrogen phosphate?
[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-16-yl]methyl dihydrogen phosphate has a molecular weight of 458.36 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-16-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 139919946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).