(1S,2S,4R,8S,9S,11S,12S,13R)-6,17,19,19-tetradeuterio-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C25H34O6 — CID 89129921

IUPAC(1S,2S,4R,8S,9S,11S,12S,13R)-6,17,19,19-tetradeuterio-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILES[2H]C1=C2C([2H])([2H])C[C@@H]3[C@H]([C@@H](O)C[C@@]4(C)[C@H]3C[C@H]3OC([2H])(CCC)O[C@]34C(=O)CO)[C@@]2(C)C=CC1=O
InChIInChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1/i6D2,10D,21D
InChIKeyVOVIALXJUBGFJZ-OEUZHQJESA-N
MW434.57 g/mol
LogP2.72
Rot. Bonds4

About (1S,2S,4R,8S,9S,11S,12S,13R)-6,17,19,19-tetradeuterio-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(1S,2S,4R,8S,9S,11S,12S,13R)-6,17,19,19-tetradeuterio-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 89129921) has the molecular formula C25H34O6 and a molecular weight of 434.57 g/mol. Its IUPAC name is (1S,2S,4R,8S,9S,11S,12S,13R)-6,17,19,19-tetradeuterio-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

Compound Name(1S,2S,4R,8S,9S,11S,12S,13R)-6,17,19,19-tetradeuterio-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
PubChem CID89129921
Molecular FormulaC25H34O6
Molecular Weight434.57 g/mol
Exact Mass434.26
IUPAC Name(1S,2S,4R,8S,9S,11S,12S,13R)-6,17,19,19-tetradeuterio-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILES[2H]C1=C2C([2H])([2H])C[C@@H]3[C@H]([C@@H](O)C[C@@]4(C)[C@H]3C[C@H]3OC([2H])(CCC)O[C@]34C(=O)CO)[C@@]2(C)C=CC1=O
InChIInChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1/i6D2,10D,21D
InChIKeyVOVIALXJUBGFJZ-OEUZHQJESA-N
XLogP2.72
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,2S,4R,8S,9S,11S,12S,13R)-6,17,19,19-tetradeuterio-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one with MolForge

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Related Compounds

(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-deuterio-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
CID 91449489
(1S,2R,4R,8S,9S,11R,12S,13R)-15,17,19,19-tetradeuterio-8-(2,2-dideuterio-2-hydroxyacetyl)-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 169435129
(1S,2S,4R,8S,9S,11S,12S,13R)-6,15-dideuterio-8-(2,2-dideuterio-2-hydroxyacetyl)-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 89129955
(1S,2R,4R,8S,9S,11R,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 163285063
(1S,2S,4R,8S,9S,11S,12S,13R)-6,15,17,19,19-pentadeuterio-8-(2,2-dideuterio-2-hydroxyacetyl)-6-(1,1,2,2,3,3,3-heptadeuteriopropyl)-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 44515336
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;hydrochloride
CID 175383400
(1S,2R,4S,8R,9S,11S,12R,13R,19R)-11,19-dihydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 118856033
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-piperidin-4-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 134575413
(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 165172400
(1S,4R,8S,9S,11S,13R)-8-(2-aminoacetyl)-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 134507114
(1S,2R,4R,6S,8S,9S,11S,12R,13R)-6-cyclohexyl-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 124519407
(1S,2S,4R,8S,9S,11S,12S,13R)-6-(2-cyclohexylethyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 11431980

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,8S,9S,11S,12S,13R)-6,17,19,19-tetradeuterio-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The IUPAC name of (1S,2S,4R,8S,9S,11S,12S,13R)-6,17,19,19-tetradeuterio-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 89129921) is (1S,2S,4R,8S,9S,11S,12S,13R)-6,17,19,19-tetradeuterio-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.
What is the SMILES notation for (1S,2S,4R,8S,9S,11S,12S,13R)-6,17,19,19-tetradeuterio-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The canonical SMILES for (1S,2S,4R,8S,9S,11S,12S,13R)-6,17,19,19-tetradeuterio-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is [2H]C1=C2C([2H])([2H])C[C@@H]3[C@H]([C@@H](O)C[C@@]4(C)[C@H]3C[C@H]3OC([2H])(CCC)O[C@]34C(=O)CO)[C@@]2(C)C=CC1=O.
What is the InChIKey of (1S,2S,4R,8S,9S,11S,12S,13R)-6,17,19,19-tetradeuterio-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The InChIKey is VOVIALXJUBGFJZ-OEUZHQJESA-N. The full InChI is InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1/i6D2,10D,21D.
What are the key properties of (1S,2S,4R,8S,9S,11S,12S,13R)-6,17,19,19-tetradeuterio-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
(1S,2S,4R,8S,9S,11S,12S,13R)-6,17,19,19-tetradeuterio-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 434.57 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,8S,9S,11S,12S,13R)-6,17,19,19-tetradeuterio-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 89129921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).