(2R)-2-[(3R,6R)-4-dihydroxyphosphinothioyloxy-3,6,13-trihydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one

C19H27O8PS — CID 123589468

IUPAC(2R)-2-[(3R,6R)-4-dihydroxyphosphinothioyloxy-3,6,13-trihydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one
SMILESC[C@@](O)(C=C[C@H]1CC=CC(=O)O1)C(C[C@@H](O)C=CC=CC=CCO)OP(O)(O)=S
InChIInChI=1S/C19H27O8PS/c1-19(23,12-11-16-9-7-10-18(22)26-16)17(27-28(24,25)29)14-15(21)8-5-3-2-4-6-13-20/h2-8,10-12,15-17,20-21,23H,9,13-14H2,1H3,(H2,24,25,29)/t15-,16+,17?,19+/m0/s1
InChIKeyYRMBLIFRZRQZAI-WAVIKWBXSA-N
MW446.46 g/mol
LogP1.17
Rot. Bonds11

About (2R)-2-[(3R,6R)-4-dihydroxyphosphinothioyloxy-3,6,13-trihydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one

(2R)-2-[(3R,6R)-4-dihydroxyphosphinothioyloxy-3,6,13-trihydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one (PubChem CID 123589468) has the molecular formula C19H27O8PS and a molecular weight of 446.46 g/mol. Its IUPAC name is (2R)-2-[(3R,6R)-4-dihydroxyphosphinothioyloxy-3,6,13-trihydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(3R,6R)-4-dihydroxyphosphinothioyloxy-3,6,13-trihydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one
PubChem CID123589468
Molecular FormulaC19H27O8PS
Molecular Weight446.46 g/mol
Exact Mass446.12
IUPAC Name(2R)-2-[(3R,6R)-4-dihydroxyphosphinothioyloxy-3,6,13-trihydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one
SMILESC[C@@](O)(C=C[C@H]1CC=CC(=O)O1)C(C[C@@H](O)C=CC=CC=CCO)OP(O)(O)=S
InChIInChI=1S/C19H27O8PS/c1-19(23,12-11-16-9-7-10-18(22)26-16)17(27-28(24,25)29)14-15(21)8-5-3-2-4-6-13-20/h2-8,10-12,15-17,20-21,23H,9,13-14H2,1H3,(H2,24,25,29)/t15-,16+,17?,19+/m0/s1
InChIKeyYRMBLIFRZRQZAI-WAVIKWBXSA-N
XLogP1.17
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 51.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-2-[(3R,6R)-4-dihydroxyphosphinothioyloxy-3,6,13-trihydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one with MolForge

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Related Compounds

Fostriecin
CID 6913994
[(1E,3R,4R,6R,7Z,9Z,11E)-3,6,13-trihydroxy-3-methyl-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate
CID 6436285
Fostriecin Sodium
CID 16759606
[(1E,3R,4R,6R,7Z,9Z,11E)-3,6,13-trihydroxy-1-[(2S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-3-methyltrideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate
CID 44271360
[(1E,3R,4R,6R,7Z,9Z,11E)-3,6-dihydroxy-3-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate
CID 44271362
(2R)-2-[(1E,3R,4R,6R,7Z,9Z,11E)-3,4,6,13-tetrahydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one
CID 6442150
PD 113270
CID 5477784
[(2E,4R,5R,7R,8Z,10Z,12E)-4,7,14-trihydroxy-4-methyl-5-phosphonooxytetradeca-2,8,10,12-tetraenyl] (Z)-4-hydroxybut-2-enoate
CID 44271327
PD 113271
CID 6439824
[(1E,7Z,9Z)-10-cyclohexyl-3,6-dihydroxy-3-methyl-1-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)deca-1,7,9-trien-4-yl] dihydrogen phosphate
CID 72189492
Phoslactomycin I
CID 139587482
Phosdiecin A
CID 156581260

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3R,6R)-4-dihydroxyphosphinothioyloxy-3,6,13-trihydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(3R,6R)-4-dihydroxyphosphinothioyloxy-3,6,13-trihydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one (CID 123589468) is (2R)-2-[(3R,6R)-4-dihydroxyphosphinothioyloxy-3,6,13-trihydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(3R,6R)-4-dihydroxyphosphinothioyloxy-3,6,13-trihydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(3R,6R)-4-dihydroxyphosphinothioyloxy-3,6,13-trihydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one is C[C@@](O)(C=C[C@H]1CC=CC(=O)O1)C(C[C@@H](O)C=CC=CC=CCO)OP(O)(O)=S.
What is the InChIKey of (2R)-2-[(3R,6R)-4-dihydroxyphosphinothioyloxy-3,6,13-trihydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one?
The InChIKey is YRMBLIFRZRQZAI-WAVIKWBXSA-N. The full InChI is InChI=1S/C19H27O8PS/c1-19(23,12-11-16-9-7-10-18(22)26-16)17(27-28(24,25)29)14-15(21)8-5-3-2-4-6-13-20/h2-8,10-12,15-17,20-21,23H,9,13-14H2,1H3,(H2,24,25,29)/t15-,16+,17?,19+/m0/s1.
What are the key properties of (2R)-2-[(3R,6R)-4-dihydroxyphosphinothioyloxy-3,6,13-trihydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one?
(2R)-2-[(3R,6R)-4-dihydroxyphosphinothioyloxy-3,6,13-trihydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one has a molecular weight of 446.46 g/mol, XLogP of 1.17, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3R,6R)-4-dihydroxyphosphinothioyloxy-3,6,13-trihydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 123589468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).