(4S,8S,9S,11S,13R)-10-deuterio-8-(2,2-dideuterio-2-hydroxyacetyl)-11-hydroxy-13-methyl-6-propyl-9-(trideuteriomethyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C25H34O6 — CID 25241202

IUPAC(4S,8S,9S,11S,13R)-10-deuterio-8-(2,2-dideuterio-2-hydroxyacetyl)-11-hydroxy-13-methyl-6-propyl-9-(trideuteriomethyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILES[2H]C1C(O)C2C(CCC3=CC(=O)C=C[C@@]32C)C2C[C@@H]3OC(CCC)O[C@@]3(C(=O)C([2H])([2H])O)[C@@]12C([2H])([2H])[2H]
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/i3D3,12D,13D2/t12?,16?,17?,18?,20-,21?,22?,23-,24-,25+
InChIKeyVOVIALXJUBGFJZ-MAZXONESSA-N
MW436.58 g/mol
LogP2.72
Rot. Bonds5

About (4S,8S,9S,11S,13R)-10-deuterio-8-(2,2-dideuterio-2-hydroxyacetyl)-11-hydroxy-13-methyl-6-propyl-9-(trideuteriomethyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(4S,8S,9S,11S,13R)-10-deuterio-8-(2,2-dideuterio-2-hydroxyacetyl)-11-hydroxy-13-methyl-6-propyl-9-(trideuteriomethyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 25241202) has the molecular formula C25H34O6 and a molecular weight of 436.58 g/mol. Its IUPAC name is (4S,8S,9S,11S,13R)-10-deuterio-8-(2,2-dideuterio-2-hydroxyacetyl)-11-hydroxy-13-methyl-6-propyl-9-(trideuteriomethyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

Compound Name(4S,8S,9S,11S,13R)-10-deuterio-8-(2,2-dideuterio-2-hydroxyacetyl)-11-hydroxy-13-methyl-6-propyl-9-(trideuteriomethyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
PubChem CID25241202
Molecular FormulaC25H34O6
Molecular Weight436.58 g/mol
Exact Mass436.27
IUPAC Name(4S,8S,9S,11S,13R)-10-deuterio-8-(2,2-dideuterio-2-hydroxyacetyl)-11-hydroxy-13-methyl-6-propyl-9-(trideuteriomethyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILES[2H]C1C(O)C2C(CCC3=CC(=O)C=C[C@@]32C)C2C[C@@H]3OC(CCC)O[C@@]3(C(=O)C([2H])([2H])O)[C@@]12C([2H])([2H])[2H]
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/i3D3,12D,13D2/t12?,16?,17?,18?,20-,21?,22?,23-,24-,25+
InChIKeyVOVIALXJUBGFJZ-MAZXONESSA-N
XLogP2.72
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S,8S,9S,11S,13R)-10-deuterio-8-(2,2-dideuterio-2-hydroxyacetyl)-11-hydroxy-13-methyl-6-propyl-9-(trideuteriomethyl)-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,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)-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,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,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
CID 99565998
(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
CID 99565997
(1S,2R,4R,6R,8S,9S,11R,12R,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate
CID 11872436
(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-8-(2-methylsulfanylacetyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 165340507
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-8-[2-(methylamino)acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 134575388
2-[(1S,4R,8S,9S,12R,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoacetaldehyde
CID 138454089
methyl [2-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]sulfanylformate
CID 165367458
(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)-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

Frequently Asked Questions

What is the IUPAC name of (4S,8S,9S,11S,13R)-10-deuterio-8-(2,2-dideuterio-2-hydroxyacetyl)-11-hydroxy-13-methyl-6-propyl-9-(trideuteriomethyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The IUPAC name of (4S,8S,9S,11S,13R)-10-deuterio-8-(2,2-dideuterio-2-hydroxyacetyl)-11-hydroxy-13-methyl-6-propyl-9-(trideuteriomethyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 25241202) is (4S,8S,9S,11S,13R)-10-deuterio-8-(2,2-dideuterio-2-hydroxyacetyl)-11-hydroxy-13-methyl-6-propyl-9-(trideuteriomethyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.
What is the SMILES notation for (4S,8S,9S,11S,13R)-10-deuterio-8-(2,2-dideuterio-2-hydroxyacetyl)-11-hydroxy-13-methyl-6-propyl-9-(trideuteriomethyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The canonical SMILES for (4S,8S,9S,11S,13R)-10-deuterio-8-(2,2-dideuterio-2-hydroxyacetyl)-11-hydroxy-13-methyl-6-propyl-9-(trideuteriomethyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is [2H]C1C(O)C2C(CCC3=CC(=O)C=C[C@@]32C)C2C[C@@H]3OC(CCC)O[C@@]3(C(=O)C([2H])([2H])O)[C@@]12C([2H])([2H])[2H].
What is the InChIKey of (4S,8S,9S,11S,13R)-10-deuterio-8-(2,2-dideuterio-2-hydroxyacetyl)-11-hydroxy-13-methyl-6-propyl-9-(trideuteriomethyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The InChIKey is VOVIALXJUBGFJZ-MAZXONESSA-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/i3D3,12D,13D2/t12?,16?,17?,18?,20-,21?,22?,23-,24-,25+.
What are the key properties of (4S,8S,9S,11S,13R)-10-deuterio-8-(2,2-dideuterio-2-hydroxyacetyl)-11-hydroxy-13-methyl-6-propyl-9-(trideuteriomethyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
(4S,8S,9S,11S,13R)-10-deuterio-8-(2,2-dideuterio-2-hydroxyacetyl)-11-hydroxy-13-methyl-6-propyl-9-(trideuteriomethyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 436.58 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8S,9S,11S,13R)-10-deuterio-8-(2,2-dideuterio-2-hydroxyacetyl)-11-hydroxy-13-methyl-6-propyl-9-(trideuteriomethyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 25241202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).