2,3-dihydroxypropyl [(12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl] hydrogen phosphate

C19H26NO8P — CID 16666595

IUPAC2,3-dihydroxypropyl [(12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl] hydrogen phosphate
SMILESCN1CCC23C=C[C@H](O)C[C@@H]2Oc2c(OP(=O)(O)OCC(O)CO)ccc(c23)C1
InChIInChI=1S/C19H26NO8P/c1-20-7-6-19-5-4-13(22)8-16(19)27-18-15(3-2-12(9-20)17(18)19)28-29(24,25)26-11-14(23)10-21/h2-5,13-14,16,21-23H,6-11H2,1H3,(H,24,25)/t13-,14?,16-,19?/m0/s1
InChIKeyFXGMGECJHUOCIS-ZTCUZBCZSA-N
MW427.39 g/mol
LogP0.69
Rot. Bonds6

About 2,3-dihydroxypropyl [(12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl] hydrogen phosphate

2,3-dihydroxypropyl [(12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl] hydrogen phosphate (PubChem CID 16666595) has the molecular formula C19H26NO8P and a molecular weight of 427.39 g/mol. Its IUPAC name is 2,3-dihydroxypropyl [(12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl] hydrogen phosphate.

Molecular Properties

Compound Name2,3-dihydroxypropyl [(12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl] hydrogen phosphate
PubChem CID16666595
Molecular FormulaC19H26NO8P
Molecular Weight427.39 g/mol
Exact Mass427.14
IUPAC Name2,3-dihydroxypropyl [(12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl] hydrogen phosphate
SMILESCN1CCC23C=C[C@H](O)C[C@@H]2Oc2c(OP(=O)(O)OCC(O)CO)ccc(c23)C1
InChIInChI=1S/C19H26NO8P/c1-20-7-6-19-5-4-13(22)8-16(19)27-18-15(3-2-12(9-20)17(18)19)28-29(24,25)26-11-14(23)10-21/h2-5,13-14,16,21-23H,6-11H2,1H3,(H,24,25)/t13-,14?,16-,19?/m0/s1
InChIKeyFXGMGECJHUOCIS-ZTCUZBCZSA-N
XLogP0.69
TPSA128.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,3-dihydroxypropyl [(12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl] hydrogen phosphate with MolForge

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Related Compounds

(1S,12S,14R)-4-methyl-9-pentan-3-yloxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 175555782
9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 3449
(12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide
CID 51051784
hydron;9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;bromide
CID 72682946
(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;2-methylpropanoic acid
CID 68657756
(1S,12S,14R)-9-[(dimethylamino)methoxy]-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 69419597
(1S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;(1S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-one
CID 90976945
(14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl) adamantane-1-carboxylate
CID 85065779
2-[[4-[[(1S,12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 70368510
2-[10-[[(1S,12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl]oxy]decyl]isoindole-1,3-dione
CID 23645182
1-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]ethanone
CID 71209954
bis(2-amino-3-methylbutanoic acid);carbamic acid;bis((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol);2,2,2-trifluoroacetic acid
CID 173024638

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl [(12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl] hydrogen phosphate?
The IUPAC name of 2,3-dihydroxypropyl [(12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl] hydrogen phosphate (CID 16666595) is 2,3-dihydroxypropyl [(12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl] hydrogen phosphate.
What is the SMILES notation for 2,3-dihydroxypropyl [(12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl] hydrogen phosphate?
The canonical SMILES for 2,3-dihydroxypropyl [(12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl] hydrogen phosphate is CN1CCC23C=C[C@H](O)C[C@@H]2Oc2c(OP(=O)(O)OCC(O)CO)ccc(c23)C1.
What is the InChIKey of 2,3-dihydroxypropyl [(12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl] hydrogen phosphate?
The InChIKey is FXGMGECJHUOCIS-ZTCUZBCZSA-N. The full InChI is InChI=1S/C19H26NO8P/c1-20-7-6-19-5-4-13(22)8-16(19)27-18-15(3-2-12(9-20)17(18)19)28-29(24,25)26-11-14(23)10-21/h2-5,13-14,16,21-23H,6-11H2,1H3,(H,24,25)/t13-,14?,16-,19?/m0/s1.
What are the key properties of 2,3-dihydroxypropyl [(12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl] hydrogen phosphate?
2,3-dihydroxypropyl [(12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl] hydrogen phosphate has a molecular weight of 427.39 g/mol, XLogP of 0.69, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl [(12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl] hydrogen phosphate is sourced from PubChem (CID 16666595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).